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

C17H18N6O3S2 — CID 4016713

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

N-(4-methoxyphenyl)-2-[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide (PubChem CID 4016713) has the molecular formula C17H18N6O3S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-methoxyphenyl)-2-[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
• PubChem CID: 4016713
• Molecular Formula: C17H18N6O3S2
• Molecular Weight: 418.50 g/mol
• Exact Mass: 418.09
• IUPAC Name: N-(4-methoxyphenyl)-2-[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
• SMILES: COc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3nccs3)n2C)cc1
• InChI: InChI=1S/C17H18N6O3S2/c1-23-13(9-14(24)19-11-3-5-12(26-2)6-4-11)21-22-17(23)28-10-15(25)20-16-18-7-8-27-16/h3-8H,9-10H2,1-2H3,(H,19,24)(H,18,20,25)
• InChIKey: OBIZWOXFEXIDBJ-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 111.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.50
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-(4-methoxyphenyl)-2-[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide (CID 4016713) is N-(4-methoxyphenyl)-2-[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide.

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

The canonical SMILES for N-(4-methoxyphenyl)-2-[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide is COc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3nccs3)n2C)cc1.

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

The InChIKey is OBIZWOXFEXIDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3S2/c1-23-13(9-14(24)19-11-3-5-12(26-2)6-4-11)21-22-17(23)28-10-15(25)20-16-18-7-8-27-16/h3-8H,9-10H2,1-2H3,(H,19,24)(H,18,20,25).

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

N-(4-methoxyphenyl)-2-[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide has a molecular weight of 418.50 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxyphenyl)-2-[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 4016713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).