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

C21H23N3OS — CID 23973256

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

3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide (PubChem CID 23973256) has the molecular formula C21H23N3OS and a molecular weight of 365.50 g/mol. Its IUPAC name is 3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide
• PubChem CID: 23973256
• Molecular Formula: C21H23N3OS
• Molecular Weight: 365.50 g/mol
• Exact Mass: 365.16
• IUPAC Name: 3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide
• SMILES: Cc1cccc(NC(=O)CCSc2nc3c(cc2C#N)CCCCC3)c1
• InChI: InChI=1S/C21H23N3OS/c1-15-6-5-8-18(12-15)23-20(25)10-11-26-21-17(14-22)13-16-7-3-2-4-9-19(16)24-21/h5-6,8,12-13H,2-4,7,9-11H2,1H3,(H,23,25)
• InChIKey: LTMVGPCYFASFBX-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 65.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.50
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide (CID 23973256) is 3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide.

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

The canonical SMILES for 3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide is Cc1cccc(NC(=O)CCSc2nc3c(cc2C#N)CCCCC3)c1.

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

The InChIKey is LTMVGPCYFASFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS/c1-15-6-5-8-18(12-15)23-20(25)10-11-26-21-17(14-22)13-16-7-3-2-4-9-19(16)24-21/h5-6,8,12-13H,2-4,7,9-11H2,1H3,(H,23,25).

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

3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide has a molecular weight of 365.50 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide is sourced from PubChem (CID 23973256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).