N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-fluoro-6-methylsulfinyl-4-(2H-tetrazol-5-yl)benzamide

C24H19FN6O2S2 — CID 139773820

About N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-fluoro-6-methylsulfinyl-4-(2H-tetrazol-5-yl)benzamide

N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-fluoro-6-methylsulfinyl-4-(2H-tetrazol-5-yl)benzamide (PubChem CID 139773820) has the molecular formula C24H19FN6O2S2 and a molecular weight of 506.59 g/mol. Its IUPAC name is N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-fluoro-6-methylsulfinyl-4-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

• Compound Name: N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-fluoro-6-methylsulfinyl-4-(2H-tetrazol-5-yl)benzamide
• PubChem CID: 139773820
• Molecular Formula: C24H19FN6O2S2
• Molecular Weight: 506.59 g/mol
• Exact Mass: 506.10
• IUPAC Name: N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-fluoro-6-methylsulfinyl-4-(2H-tetrazol-5-yl)benzamide
• SMILES: CS(=O)c1cc(-c2nn[nH]n2)cc(F)c1C(=O)Nc1cccc(C#Cc2nc(C3CCC3)cs2)c1
• InChI: InChI=1S/C24H19FN6O2S2/c1-35(33)20-12-16(23-28-30-31-29-23)11-18(25)22(20)24(32)26-17-7-2-4-14(10-17)8-9-21-27-19(13-34-21)15-5-3-6-15/h2,4,7,10-13,15H,3,5-6H2,1H3,(H,26,32)(H,28,29,30,31)
• InChIKey: WXWCGYXJSNAIFQ-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.59
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-fluoro-6-methylsulfinyl-4-(2H-tetrazol-5-yl)benzamide?

The IUPAC name of N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-fluoro-6-methylsulfinyl-4-(2H-tetrazol-5-yl)benzamide (CID 139773820) is N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-fluoro-6-methylsulfinyl-4-(2H-tetrazol-5-yl)benzamide.

What is the SMILES notation for N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-fluoro-6-methylsulfinyl-4-(2H-tetrazol-5-yl)benzamide?

The canonical SMILES for N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-fluoro-6-methylsulfinyl-4-(2H-tetrazol-5-yl)benzamide is CS(=O)c1cc(-c2nn[nH]n2)cc(F)c1C(=O)Nc1cccc(C#Cc2nc(C3CCC3)cs2)c1.

What is the InChIKey of N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-fluoro-6-methylsulfinyl-4-(2H-tetrazol-5-yl)benzamide?

The InChIKey is WXWCGYXJSNAIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN6O2S2/c1-35(33)20-12-16(23-28-30-31-29-23)11-18(25)22(20)24(32)26-17-7-2-4-14(10-17)8-9-21-27-19(13-34-21)15-5-3-6-15/h2,4,7,10-13,15H,3,5-6H2,1H3,(H,26,32)(H,28,29,30,31).

What are the key properties of N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-fluoro-6-methylsulfinyl-4-(2H-tetrazol-5-yl)benzamide?

N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-fluoro-6-methylsulfinyl-4-(2H-tetrazol-5-yl)benzamide has a molecular weight of 506.59 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-fluoro-6-methylsulfinyl-4-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 139773820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).