N-(5-chloro-2-methoxyphenyl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]butanamide

C23H26ClN3O2S — CID 23942457

About N-(5-chloro-2-methoxyphenyl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]butanamide

N-(5-chloro-2-methoxyphenyl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]butanamide (PubChem CID 23942457) has the molecular formula C23H26ClN3O2S and a molecular weight of 444.00 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]butanamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-methoxyphenyl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]butanamide
• PubChem CID: 23942457
• Molecular Formula: C23H26ClN3O2S
• Molecular Weight: 444.00 g/mol
• Exact Mass: 443.14
• IUPAC Name: N-(5-chloro-2-methoxyphenyl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]butanamide
• SMILES: CCC(Sc1nc2c(cc1C#N)CCCCCC2)C(=O)Nc1cc(Cl)ccc1OC
• InChI: InChI=1S/C23H26ClN3O2S/c1-3-21(22(28)26-19-13-17(24)10-11-20(19)29-2)30-23-16(14-25)12-15-8-6-4-5-7-9-18(15)27-23/h10-13,21H,3-9H2,1-2H3,(H,26,28)
• InChIKey: FQMOWCHIGZLDKJ-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.00
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]butanamide?

The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]butanamide (CID 23942457) is N-(5-chloro-2-methoxyphenyl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]butanamide.

What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]butanamide?

The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]butanamide is CCC(Sc1nc2c(cc1C#N)CCCCCC2)C(=O)Nc1cc(Cl)ccc1OC.

What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]butanamide?

The InChIKey is FQMOWCHIGZLDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O2S/c1-3-21(22(28)26-19-13-17(24)10-11-20(19)29-2)30-23-16(14-25)12-15-8-6-4-5-7-9-18(15)27-23/h10-13,21H,3-9H2,1-2H3,(H,26,28).

What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]butanamide?

N-(5-chloro-2-methoxyphenyl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]butanamide has a molecular weight of 444.00 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-methoxyphenyl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]butanamide is sourced from PubChem (CID 23942457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).