5-chloro-N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-methyl-4-(2H-tetrazol-5-yl)benzamide

C24H19ClN6OS — CID 139773546

About 5-chloro-N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-methyl-4-(2H-tetrazol-5-yl)benzamide

5-chloro-N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-methyl-4-(2H-tetrazol-5-yl)benzamide (PubChem CID 139773546) has the molecular formula C24H19ClN6OS and a molecular weight of 474.98 g/mol. Its IUPAC name is 5-chloro-N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-methyl-4-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

• Compound Name: 5-chloro-N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-methyl-4-(2H-tetrazol-5-yl)benzamide
• PubChem CID: 139773546
• Molecular Formula: C24H19ClN6OS
• Molecular Weight: 474.98 g/mol
• Exact Mass: 474.10
• IUPAC Name: 5-chloro-N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-methyl-4-(2H-tetrazol-5-yl)benzamide
• SMILES: Cc1cc(-c2nn[nH]n2)c(Cl)cc1C(=O)Nc1cccc(C#Cc2nc(C3CCC3)cs2)c1
• InChI: InChI=1S/C24H19ClN6OS/c1-14-10-19(23-28-30-31-29-23)20(25)12-18(14)24(32)26-17-7-2-4-15(11-17)8-9-22-27-21(13-33-22)16-5-3-6-16/h2,4,7,10-13,16H,3,5-6H2,1H3,(H,26,32)(H,28,29,30,31)
• InChIKey: SGFYCEBHRBRNGZ-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.98
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-methyl-4-(2H-tetrazol-5-yl)benzamide?

The IUPAC name of 5-chloro-N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-methyl-4-(2H-tetrazol-5-yl)benzamide (CID 139773546) is 5-chloro-N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-methyl-4-(2H-tetrazol-5-yl)benzamide.

What is the SMILES notation for 5-chloro-N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-methyl-4-(2H-tetrazol-5-yl)benzamide?

The canonical SMILES for 5-chloro-N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-methyl-4-(2H-tetrazol-5-yl)benzamide is Cc1cc(-c2nn[nH]n2)c(Cl)cc1C(=O)Nc1cccc(C#Cc2nc(C3CCC3)cs2)c1.

What is the InChIKey of 5-chloro-N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-methyl-4-(2H-tetrazol-5-yl)benzamide?

The InChIKey is SGFYCEBHRBRNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN6OS/c1-14-10-19(23-28-30-31-29-23)20(25)12-18(14)24(32)26-17-7-2-4-15(11-17)8-9-22-27-21(13-33-22)16-5-3-6-16/h2,4,7,10-13,16H,3,5-6H2,1H3,(H,26,32)(H,28,29,30,31).

What are the key properties of 5-chloro-N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-methyl-4-(2H-tetrazol-5-yl)benzamide?

5-chloro-N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-methyl-4-(2H-tetrazol-5-yl)benzamide has a molecular weight of 474.98 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-methyl-4-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 139773546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).