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

C30H30N6O3S2 — CID 1200216

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide (PubChem CID 1200216) has the molecular formula C30H30N6O3S2 and a molecular weight of 586.74 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[4-(4-methylphenyl)-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]-N-methyl-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 1200216
• Molecular Formula: C30H30N6O3S2
• Molecular Weight: 586.74 g/mol
• Exact Mass: 586.18
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
• SMILES: COc1ccc(CCN(C)C(=O)c2csc(CSc3nnc(-c4cccnc4)n3-c3ccc(C)cc3)n2)cc1OC
• InChI: InChI=1S/C30H30N6O3S2/c1-20-7-10-23(11-8-20)36-28(22-6-5-14-31-17-22)33-34-30(36)41-19-27-32-24(18-40-27)29(37)35(2)15-13-21-9-12-25(38-3)26(16-21)39-4/h5-12,14,16-18H,13,15,19H2,1-4H3
• InChIKey: AWSPGTYJACUTSD-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 95.26 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.74
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[4-(4-methylphenyl)-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]-N-methyl-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide (CID 1200216) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[4-(4-methylphenyl)-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]-N-methyl-2-[[4-(4-methylphenyl)-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]-N-methyl-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide is COc1ccc(CCN(C)C(=O)c2csc(CSc3nnc(-c4cccnc4)n3-c3ccc(C)cc3)n2)cc1OC.

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

The InChIKey is AWSPGTYJACUTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O3S2/c1-20-7-10-23(11-8-20)36-28(22-6-5-14-31-17-22)33-34-30(36)41-19-27-32-24(18-40-27)29(37)35(2)15-13-21-9-12-25(38-3)26(16-21)39-4/h5-12,14,16-18H,13,15,19H2,1-4H3.

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 586.74 g/mol, XLogP of 5.72, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 1200216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).