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

C26H28ClN7O2S3 — CID 23909237

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

4-tert-butyl-N-[[4-(3-chlorophenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 23909237) has the molecular formula C26H28ClN7O2S3 and a molecular weight of 602.21 g/mol. Its IUPAC name is 4-tert-butyl-N-[[4-(3-chlorophenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[[4-(3-chlorophenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
• PubChem CID: 23909237
• Molecular Formula: C26H28ClN7O2S3
• Molecular Weight: 602.21 g/mol
• Exact Mass: 601.12
• IUPAC Name: 4-tert-butyl-N-[[4-(3-chlorophenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
• SMILES: CCSc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccc(C(C)(C)C)cc3)n2-c2cccc(Cl)c2)s1
• InChI: InChI=1S/C26H28ClN7O2S3/c1-5-37-25-33-31-23(39-25)29-21(35)15-38-24-32-30-20(34(24)19-8-6-7-18(27)13-19)14-28-22(36)16-9-11-17(12-10-16)26(2,3)4/h6-13H,5,14-15H2,1-4H3,(H,28,36)(H,29,31,35)
• InChIKey: FQOGYYZQRMUOSJ-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 114.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.21
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[[4-(3-chlorophenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?

The IUPAC name of 4-tert-butyl-N-[[4-(3-chlorophenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 23909237) is 4-tert-butyl-N-[[4-(3-chlorophenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.

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

The canonical SMILES for 4-tert-butyl-N-[[4-(3-chlorophenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is CCSc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccc(C(C)(C)C)cc3)n2-c2cccc(Cl)c2)s1.

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

The InChIKey is FQOGYYZQRMUOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN7O2S3/c1-5-37-25-33-31-23(39-25)29-21(35)15-38-24-32-30-20(34(24)19-8-6-7-18(27)13-19)14-28-22(36)16-9-11-17(12-10-16)26(2,3)4/h6-13H,5,14-15H2,1-4H3,(H,28,36)(H,29,31,35).

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

4-tert-butyl-N-[[4-(3-chlorophenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 602.21 g/mol, XLogP of 5.84, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[[4-(3-chlorophenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 23909237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).