2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-pyridin-3-ylbutanamide

C18H18N4OS — CID 23801561

About 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-pyridin-3-ylbutanamide

2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-pyridin-3-ylbutanamide (PubChem CID 23801561) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-pyridin-3-ylbutanamide.

Molecular Properties

• Compound Name: 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-pyridin-3-ylbutanamide
• PubChem CID: 23801561
• Molecular Formula: C18H18N4OS
• Molecular Weight: 338.44 g/mol
• Exact Mass: 338.12
• IUPAC Name: 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-pyridin-3-ylbutanamide
• SMILES: CCC(Sc1nc2c(cc1C#N)CCC2)C(=O)Nc1cccnc1
• InChI: InChI=1S/C18H18N4OS/c1-2-16(17(23)21-14-6-4-8-20-11-14)24-18-13(10-19)9-12-5-3-7-15(12)22-18/h4,6,8-9,11,16H,2-3,5,7H2,1H3,(H,21,23)
• InChIKey: NILYSQVKSGMRME-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.44
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-pyridin-3-ylbutanamide?

The IUPAC name of 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-pyridin-3-ylbutanamide (CID 23801561) is 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-pyridin-3-ylbutanamide.

What is the SMILES notation for 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-pyridin-3-ylbutanamide?

The canonical SMILES for 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-pyridin-3-ylbutanamide is CCC(Sc1nc2c(cc1C#N)CCC2)C(=O)Nc1cccnc1.

What is the InChIKey of 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-pyridin-3-ylbutanamide?

The InChIKey is NILYSQVKSGMRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-2-16(17(23)21-14-6-4-8-20-11-14)24-18-13(10-19)9-12-5-3-7-15(12)22-18/h4,6,8-9,11,16H,2-3,5,7H2,1H3,(H,21,23).

What are the key properties of 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-pyridin-3-ylbutanamide?

2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-pyridin-3-ylbutanamide has a molecular weight of 338.44 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-pyridin-3-ylbutanamide is sourced from PubChem (CID 23801561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).