N-[[4-(2,3-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide

C29H34N6O5S2 — CID 3303756

About N-[[4-(2,3-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide

N-[[4-(2,3-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide (PubChem CID 3303756) has the molecular formula C29H34N6O5S2 and a molecular weight of 610.76 g/mol. Its IUPAC name is N-[[4-(2,3-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide.

Molecular Properties

• Compound Name: N-[[4-(2,3-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide
• PubChem CID: 3303756
• Molecular Formula: C29H34N6O5S2
• Molecular Weight: 610.76 g/mol
• Exact Mass: 610.20
• IUPAC Name: N-[[4-(2,3-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide
• SMILES: CCOc1cc(C(=O)NCc2nnc(SCC(=O)Nc3nccs3)n2-c2cccc(C)c2C)cc(OCC)c1OCC
• InChI: InChI=1S/C29H34N6O5S2/c1-6-38-22-14-20(15-23(39-7-2)26(22)40-8-3)27(37)31-16-24-33-34-29(35(24)21-11-9-10-18(4)19(21)5)42-17-25(36)32-28-30-12-13-41-28/h9-15H,6-8,16-17H2,1-5H3,(H,31,37)(H,30,32,36)
• InChIKey: GWECBOLWPNPGGH-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 129.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	610.76
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,3-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide?

The IUPAC name of N-[[4-(2,3-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide (CID 3303756) is N-[[4-(2,3-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide.

What is the SMILES notation for N-[[4-(2,3-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide?

The canonical SMILES for N-[[4-(2,3-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide is CCOc1cc(C(=O)NCc2nnc(SCC(=O)Nc3nccs3)n2-c2cccc(C)c2C)cc(OCC)c1OCC.

What is the InChIKey of N-[[4-(2,3-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide?

The InChIKey is GWECBOLWPNPGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O5S2/c1-6-38-22-14-20(15-23(39-7-2)26(22)40-8-3)27(37)31-16-24-33-34-29(35(24)21-11-9-10-18(4)19(21)5)42-17-25(36)32-28-30-12-13-41-28/h9-15H,6-8,16-17H2,1-5H3,(H,31,37)(H,30,32,36).

What are the key properties of N-[[4-(2,3-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide?

N-[[4-(2,3-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide has a molecular weight of 610.76 g/mol, XLogP of 5.20, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(2,3-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide is sourced from PubChem (CID 3303756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).