N-[[4-(2-methoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide

C23H23N7O3S2 — CID 5142171

About N-[[4-(2-methoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide

N-[[4-(2-methoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide (PubChem CID 5142171) has the molecular formula C23H23N7O3S2 and a molecular weight of 509.62 g/mol. Its IUPAC name is N-[[4-(2-methoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[[4-(2-methoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
• PubChem CID: 5142171
• Molecular Formula: C23H23N7O3S2
• Molecular Weight: 509.62 g/mol
• Exact Mass: 509.13
• IUPAC Name: N-[[4-(2-methoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
• SMILES: COc1ccccc1-n1c(CNC(=O)Cc2ccccc2)nnc1SCC(=O)Nc1nnc(C)s1
• InChI: InChI=1S/C23H23N7O3S2/c1-15-26-28-22(35-15)25-21(32)14-34-23-29-27-19(30(23)17-10-6-7-11-18(17)33-2)13-24-20(31)12-16-8-4-3-5-9-16/h3-11H,12-14H2,1-2H3,(H,24,31)(H,25,28,32)
• InChIKey: UHMWEPRIGZTYBI-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 123.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.62
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-methoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide?

The IUPAC name of N-[[4-(2-methoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide (CID 5142171) is N-[[4-(2-methoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide.

What is the SMILES notation for N-[[4-(2-methoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide?

The canonical SMILES for N-[[4-(2-methoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide is COc1ccccc1-n1c(CNC(=O)Cc2ccccc2)nnc1SCC(=O)Nc1nnc(C)s1.

What is the InChIKey of N-[[4-(2-methoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide?

The InChIKey is UHMWEPRIGZTYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O3S2/c1-15-26-28-22(35-15)25-21(32)14-34-23-29-27-19(30(23)17-10-6-7-11-18(17)33-2)13-24-20(31)12-16-8-4-3-5-9-16/h3-11H,12-14H2,1-2H3,(H,24,31)(H,25,28,32).

What are the key properties of N-[[4-(2-methoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide?

N-[[4-(2-methoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide has a molecular weight of 509.62 g/mol, XLogP of 3.03, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(2-methoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide is sourced from PubChem (CID 5142171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).