N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide

C29H28N6O4S2 — CID 4666674

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide (PubChem CID 4666674) has the molecular formula C29H28N6O4S2 and a molecular weight of 588.72 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 4666674
• Molecular Formula: C29H28N6O4S2
• Molecular Weight: 588.72 g/mol
• Exact Mass: 588.16
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
• SMILES: COc1ccc(CCNC(=O)c2csc(CSc3nnc(-c4cccnc4)n3-c3ccccc3OC)n2)cc1OC
• InChI: InChI=1S/C29H28N6O4S2/c1-37-23-9-5-4-8-22(23)35-27(20-7-6-13-30-16-20)33-34-29(35)41-18-26-32-21(17-40-26)28(36)31-14-12-19-10-11-24(38-2)25(15-19)39-3/h4-11,13,15-17H,12,14,18H2,1-3H3,(H,31,36)
• InChIKey: JGGUEWBYZBPWKE-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 113.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	588.72
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide (CID 4666674) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide is COc1ccc(CCNC(=O)c2csc(CSc3nnc(-c4cccnc4)n3-c3ccccc3OC)n2)cc1OC.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide?

The InChIKey is JGGUEWBYZBPWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O4S2/c1-37-23-9-5-4-8-22(23)35-27(20-7-6-13-30-16-20)33-34-29(35)41-18-26-32-21(17-40-26)28(36)31-14-12-19-10-11-24(38-2)25(15-19)39-3/h4-11,13,15-17H,12,14,18H2,1-3H3,(H,31,36).

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 588.72 g/mol, XLogP of 5.08, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 4666674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).