N-(3-chloro-2-methylphenyl)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]butanamide

C22H24ClN3OS — CID 23942419

About N-(3-chloro-2-methylphenyl)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]butanamide

N-(3-chloro-2-methylphenyl)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]butanamide (PubChem CID 23942419) has the molecular formula C22H24ClN3OS and a molecular weight of 413.97 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]butanamide.

Molecular Properties

• Compound Name: N-(3-chloro-2-methylphenyl)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]butanamide
• PubChem CID: 23942419
• Molecular Formula: C22H24ClN3OS
• Molecular Weight: 413.97 g/mol
• Exact Mass: 413.13
• IUPAC Name: N-(3-chloro-2-methylphenyl)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]butanamide
• SMILES: CCC(Sc1nc2c(cc1C#N)CCCCC2)C(=O)Nc1cccc(Cl)c1C
• InChI: InChI=1S/C22H24ClN3OS/c1-3-20(21(27)25-18-11-7-9-17(23)14(18)2)28-22-16(13-24)12-15-8-5-4-6-10-19(15)26-22/h7,9,11-12,20H,3-6,8,10H2,1-2H3,(H,25,27)
• InChIKey: KYGFAJKUEHBSDF-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 65.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.97
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]butanamide?

The IUPAC name of N-(3-chloro-2-methylphenyl)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]butanamide (CID 23942419) is N-(3-chloro-2-methylphenyl)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]butanamide.

What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]butanamide?

The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]butanamide is CCC(Sc1nc2c(cc1C#N)CCCCC2)C(=O)Nc1cccc(Cl)c1C.

What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]butanamide?

The InChIKey is KYGFAJKUEHBSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3OS/c1-3-20(21(27)25-18-11-7-9-17(23)14(18)2)28-22-16(13-24)12-15-8-5-4-6-10-19(15)26-22/h7,9,11-12,20H,3-6,8,10H2,1-2H3,(H,25,27).

What are the key properties of N-(3-chloro-2-methylphenyl)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]butanamide?

N-(3-chloro-2-methylphenyl)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]butanamide has a molecular weight of 413.97 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-2-methylphenyl)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]butanamide is sourced from PubChem (CID 23942419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).