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

C18H20N6O2S2 — CID 4566382

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

N-(2,4-dimethylphenyl)-2-[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide (PubChem CID 4566382) has the molecular formula C18H20N6O2S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-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-(2,4-dimethylphenyl)-2-[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
• PubChem CID: 4566382
• Molecular Formula: C18H20N6O2S2
• Molecular Weight: 416.53 g/mol
• Exact Mass: 416.11
• IUPAC Name: N-(2,4-dimethylphenyl)-2-[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
• SMILES: Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3nccs3)n2C)c(C)c1
• InChI: InChI=1S/C18H20N6O2S2/c1-11-4-5-13(12(2)8-11)20-15(25)9-14-22-23-18(24(14)3)28-10-16(26)21-17-19-6-7-27-17/h4-8H,9-10H2,1-3H3,(H,20,25)(H,19,21,26)
• InChIKey: VSHIUWSEGKLCDV-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.53
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-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-(2,4-dimethylphenyl)-2-[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide (CID 4566382) is N-(2,4-dimethylphenyl)-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-(2,4-dimethylphenyl)-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-(2,4-dimethylphenyl)-2-[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide is Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3nccs3)n2C)c(C)c1.

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

The InChIKey is VSHIUWSEGKLCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2S2/c1-11-4-5-13(12(2)8-11)20-15(25)9-14-22-23-18(24(14)3)28-10-16(26)21-17-19-6-7-27-17/h4-8H,9-10H2,1-3H3,(H,20,25)(H,19,21,26).

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

N-(2,4-dimethylphenyl)-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 416.53 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dimethylphenyl)-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 4566382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).