N-[4-oxo-4-(2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide

C28H25F3N4O2S — CID 149355734

About N-[4-oxo-4-(2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[4-oxo-4-(2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 149355734) has the molecular formula C28H25F3N4O2S and a molecular weight of 538.60 g/mol. Its IUPAC name is N-[4-oxo-4-(2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-oxo-4-(2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
• PubChem CID: 149355734
• Molecular Formula: C28H25F3N4O2S
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.17
• IUPAC Name: N-[4-oxo-4-(2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
• SMILES: O=C(NCCCC(=O)C1CCc2nc(-c3ccccc3)sc2C1)c1cn(-c2ccccc2)nc1C(F)(F)F
• InChI: InChI=1S/C28H25F3N4O2S/c29-28(30,31)25-21(17-35(34-25)20-10-5-2-6-11-20)26(37)32-15-7-12-23(36)19-13-14-22-24(16-19)38-27(33-22)18-8-3-1-4-9-18/h1-6,8-11,17,19H,7,12-16H2,(H,32,37)
• InChIKey: YGXHRFWWOVWRGI-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-oxo-4-(2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?

The IUPAC name of N-[4-oxo-4-(2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 149355734) is N-[4-oxo-4-(2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

What is the SMILES notation for N-[4-oxo-4-(2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?

The canonical SMILES for N-[4-oxo-4-(2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide is O=C(NCCCC(=O)C1CCc2nc(-c3ccccc3)sc2C1)c1cn(-c2ccccc2)nc1C(F)(F)F.

What is the InChIKey of N-[4-oxo-4-(2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?

The InChIKey is YGXHRFWWOVWRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O2S/c29-28(30,31)25-21(17-35(34-25)20-10-5-2-6-11-20)26(37)32-15-7-12-23(36)19-13-14-22-24(16-19)38-27(33-22)18-8-3-1-4-9-18/h1-6,8-11,17,19H,7,12-16H2,(H,32,37).

What are the key properties of N-[4-oxo-4-(2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?

N-[4-oxo-4-(2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 538.60 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-oxo-4-(2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 149355734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).