N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenyl-1,3-thiazole-4-carboxamide

C20H13N5OS3 — CID 60599667

About N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenyl-1,3-thiazole-4-carboxamide

N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenyl-1,3-thiazole-4-carboxamide (PubChem CID 60599667) has the molecular formula C20H13N5OS3 and a molecular weight of 435.56 g/mol. Its IUPAC name is N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenyl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenyl-1,3-thiazole-4-carboxamide
• PubChem CID: 60599667
• Molecular Formula: C20H13N5OS3
• Molecular Weight: 435.56 g/mol
• Exact Mass: 435.03
• IUPAC Name: N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenyl-1,3-thiazole-4-carboxamide
• SMILES: N#Cc1ccc(CSc2nnc(NC(=O)c3csc(-c4ccccc4)n3)s2)cc1
• InChI: InChI=1S/C20H13N5OS3/c21-10-13-6-8-14(9-7-13)11-28-20-25-24-19(29-20)23-17(26)16-12-27-18(22-16)15-4-2-1-3-5-15/h1-9,12H,11H2,(H,23,24,26)
• InChIKey: DTNHHXGOZCIXNZ-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 91.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.56
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenyl-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenyl-1,3-thiazole-4-carboxamide (CID 60599667) is N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenyl-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenyl-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenyl-1,3-thiazole-4-carboxamide is N#Cc1ccc(CSc2nnc(NC(=O)c3csc(-c4ccccc4)n3)s2)cc1.

What is the InChIKey of N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenyl-1,3-thiazole-4-carboxamide?

The InChIKey is DTNHHXGOZCIXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N5OS3/c21-10-13-6-8-14(9-7-13)11-28-20-25-24-19(29-20)23-17(26)16-12-27-18(22-16)15-4-2-1-3-5-15/h1-9,12H,11H2,(H,23,24,26).

What are the key properties of N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenyl-1,3-thiazole-4-carboxamide?

N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenyl-1,3-thiazole-4-carboxamide has a molecular weight of 435.56 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 60599667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).