(3S)-3-(3,4-dimethoxyphenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)propanamide

C26H27N5O4S — CID 1258174

About (3S)-3-(3,4-dimethoxyphenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)propanamide

(3S)-3-(3,4-dimethoxyphenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 1258174) has the molecular formula C26H27N5O4S and a molecular weight of 505.60 g/mol. Its IUPAC name is (3S)-3-(3,4-dimethoxyphenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

• Compound Name: (3S)-3-(3,4-dimethoxyphenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)propanamide
• PubChem CID: 1258174
• Molecular Formula: C26H27N5O4S
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.18
• IUPAC Name: (3S)-3-(3,4-dimethoxyphenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)propanamide
• SMILES: COc1ccc(-c2nc(S[C@@H](CC(=O)NCc3cccnc3)c3ccc(OC)c(OC)c3)n[nH]2)cc1
• InChI: InChI=1S/C26H27N5O4S/c1-33-20-9-6-18(7-10-20)25-29-26(31-30-25)36-23(19-8-11-21(34-2)22(13-19)35-3)14-24(32)28-16-17-5-4-12-27-15-17/h4-13,15,23H,14,16H2,1-3H3,(H,28,32)(H,29,30,31)/t23-/m0/s1
• InChIKey: ITFBZEIIDRDYKZ-QHCPKHFHSA-N
• XLogP: 4.43
• TPSA: 111.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,4-dimethoxyphenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)propanamide?

The IUPAC name of (3S)-3-(3,4-dimethoxyphenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)propanamide (CID 1258174) is (3S)-3-(3,4-dimethoxyphenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)propanamide.

What is the SMILES notation for (3S)-3-(3,4-dimethoxyphenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)propanamide?

The canonical SMILES for (3S)-3-(3,4-dimethoxyphenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)propanamide is COc1ccc(-c2nc(S[C@@H](CC(=O)NCc3cccnc3)c3ccc(OC)c(OC)c3)n[nH]2)cc1.

What is the InChIKey of (3S)-3-(3,4-dimethoxyphenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)propanamide?

The InChIKey is ITFBZEIIDRDYKZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H27N5O4S/c1-33-20-9-6-18(7-10-20)25-29-26(31-30-25)36-23(19-8-11-21(34-2)22(13-19)35-3)14-24(32)28-16-17-5-4-12-27-15-17/h4-13,15,23H,14,16H2,1-3H3,(H,28,32)(H,29,30,31)/t23-/m0/s1.

What are the key properties of (3S)-3-(3,4-dimethoxyphenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)propanamide?

(3S)-3-(3,4-dimethoxyphenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 505.60 g/mol, XLogP of 4.43, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(3,4-dimethoxyphenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 1258174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).