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

C27H31N7O3S3 — CID 23966396

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

4-tert-butyl-N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 23966396) has the molecular formula C27H31N7O3S3 and a molecular weight of 597.79 g/mol. Its IUPAC name is 4-tert-butyl-N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
• PubChem CID: 23966396
• Molecular Formula: C27H31N7O3S3
• Molecular Weight: 597.79 g/mol
• Exact Mass: 597.17
• IUPAC Name: 4-tert-butyl-N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
• SMILES: CCSc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccc(C(C)(C)C)cc3)n2-c2ccccc2OC)s1
• InChI: InChI=1S/C27H31N7O3S3/c1-6-38-26-33-31-24(40-26)29-22(35)16-39-25-32-30-21(34(25)19-9-7-8-10-20(19)37-5)15-28-23(36)17-11-13-18(14-12-17)27(2,3)4/h7-14H,6,15-16H2,1-5H3,(H,28,36)(H,29,31,35)
• InChIKey: VNFAEAHIGVUDIC-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 123.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	597.79
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-tert-butyl-N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide (CID 23966396) is 4-tert-butyl-N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide.

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

The canonical SMILES for 4-tert-butyl-N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide is CCSc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccc(C(C)(C)C)cc3)n2-c2ccccc2OC)s1.

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

The InChIKey is VNFAEAHIGVUDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O3S3/c1-6-38-26-33-31-24(40-26)29-22(35)16-39-25-32-30-21(34(25)19-9-7-8-10-20(19)37-5)15-28-23(36)17-11-13-18(14-12-17)27(2,3)4/h7-14H,6,15-16H2,1-5H3,(H,28,36)(H,29,31,35).

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

4-tert-butyl-N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 597.79 g/mol, XLogP of 5.20, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 23966396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).