Structure & Deep Data of Avitriptan (C22H30N6O3S)

Chemical Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The Avitriptan molecule contains a total of 65 bond(s). There are 35 non-H bond(s), 18 multiple bond(s), 9 rotatable bond(s), 2 double bond(s), 16 aromatic bond(s), 1 five-membered ring(s), 3 six-membered ring(s), 1 nine-membered ring(s), 1 tertiary amine(s) (aliphatic), 1 tertiary amine(s) (aromatic), 1 ether(s) (aromatic), 1 sulfonamide(s) (thio-/dithio-), 1 Pyrrole(s), and 1 Pyrimidine(s). Images of the chemical structure of Avitriptan are given below:

The 2D chemical structure image of Avitriptan is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of Avitriptan are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.

The 3D chemical structure image of Avitriptan is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of Avitriptan. Download structure data file (SDF/MOL) file of this compound.

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Additional Information for Identifying Avitriptan Molecule

• SMILES (Simplified Molecular-Input Line-Entry System) string of Avitriptan

  The SMILES string of Avitriptan is CNS(=O)(=O)Cc4ccc3[nH]cc(CCCN1CCN(CC1)c2ncncc2OC)c3c4, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the Avitriptan.

• Structure Data File (SDF/MOL File) of Avitriptan

  The structure data file (SDF/MOL File) of Avitriptan is available for download in the SDF page of Avitriptan, which provides the information about the atoms, bonds, connectivity and coordinates of Avitriptan. The Avitriptan structure data file can be imported to most of the cheminformatics software systems and applications.

• Chemical formula of Avitriptan

  The molecular formula of Avitriptan is available in chemical formula page of Avitriptan, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

• Molecular weight of Avitriptan

  The molecular weight of Avitriptan is available in molecular weight page of Avitriptan, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.

• Other names (synonyms) or registry numbers of Avitriptan

  The Avitriptan compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of Avitriptan including the various registry numbers, if available:

  • 4-(5-methoxy-4-pyrimidinyl)-1-[3-[5-[[(methylamino)sulfonyl]methyl]-1H-indol-3-yl]propyl]piperazine
  • 1H-Indole-5-methanesulfonamide, 3-(3-(4-(5-methoxy-4-pyrimidinyl)-1-piperazinyl)propyl)-N-methyl-
  • 1-[3-[3-[4- piperazin-1-yl]propyl]-1H-indol-5-yl]-N-methyl-methanesulfonamide
  • L012862
  • 3-(3-(4-(5-Methoxy-4-pyrimidinyl)-1-piperazinyl)propyl)-N-methylindole-5-methanesulfonamide
  • 6RS056L04P
  • 1H-Indole-5-methanesulfonamide,3-[3-[4-(5-methoxy-4-pyrimidinyl)-1-piperazinyl]propyl]-N-methyl-
  • 1-[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]-N-methylmethanesulfonamide
  • Avitriptan [INN]
  • 151140-96-4

  • Avitriptan

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Avitriptan Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of Avitriptan?
C22H30N6O3S
How many atoms and what are the elements included the Avitriptan molecule?
62 atom(s) - 30 Hydrogen atom(s), 22 Carbon atom(s), 6 Nitrogen atom(s), 3 Oxygen atom(s), and 1 Sulfur atom(s)
How many chemical bonds and what kind of bonds are included the Avitriptan structure?
65 bond(s) - 35 non-H bond(s), 18 multiple bond(s), 9 rotatable bond(s), 2 double bond(s), 16 aromatic bond(s), 1 five-membered ring(s), 3 six-membered ring(s), 1 nine-membered ring(s), 1 tertiary amine(s) (aliphatic), 1 tertiary amine(s) (aromatic), 1 ether(s) (aromatic), 1 sulfonamide(s) (thio-/dithio-), 1 Pyrrole(s), and 1 Pyrimidine(s)
What’s the Avitriptan’s molecular weight?
458.577 g/mol
What’s the SMILES code of Avitriptan?
CNS(=O)(=O)Cc4ccc3[nH]cc(CCCN1CCN(CC1)c2ncncc2OC)c3c4
What’s the InChI string of Avitriptan?
InChI=1S/C22H30N6O3S/c1-23-32(29,30)15-17-5-6-20-19(12-17)18(13-25-20)4-3-7-27-8-10-28(11-9-27)22-21(31-2)14-24-16-26-22/h5-6,12-14,16,23,25H,3-4,7-11,15H2,1-2H3
What’s the InChIKey code of Avitriptan?
WRZVGHXUPBWIOO-UHFFFAOYSA-N

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Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).