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

C26H23F3N6O2S — CID 158343959

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

N-[4-oxo-4-(2-pyrazin-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 158343959) has the molecular formula C26H23F3N6O2S and a molecular weight of 540.57 g/mol. Its IUPAC name is N-[4-oxo-4-(2-pyrazin-2-yl-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-pyrazin-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
• PubChem CID: 158343959
• Molecular Formula: C26H23F3N6O2S
• Molecular Weight: 540.57 g/mol
• Exact Mass: 540.16
• IUPAC Name: N-[4-oxo-4-(2-pyrazin-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
• SMILES: O=C(NCCCC(=O)C1CCc2nc(-c3cnccn3)sc2C1)c1cn(-c2ccccc2)nc1C(F)(F)F
• InChI: InChI=1S/C26H23F3N6O2S/c27-26(28,29)23-18(15-35(34-23)17-5-2-1-3-6-17)24(37)32-10-4-7-21(36)16-8-9-19-22(13-16)38-25(33-19)20-14-30-11-12-31-20/h1-3,5-6,11-12,14-16H,4,7-10,13H2,(H,32,37)
• InChIKey: GRMRGUVIZSPCCI-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 102.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.57
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-pyrazin-2-yl-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-pyrazin-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 158343959) is N-[4-oxo-4-(2-pyrazin-2-yl-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-pyrazin-2-yl-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-pyrazin-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide is O=C(NCCCC(=O)C1CCc2nc(-c3cnccn3)sc2C1)c1cn(-c2ccccc2)nc1C(F)(F)F.

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

The InChIKey is GRMRGUVIZSPCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O2S/c27-26(28,29)23-18(15-35(34-23)17-5-2-1-3-6-17)24(37)32-10-4-7-21(36)16-8-9-19-22(13-16)38-25(33-19)20-14-30-11-12-31-20/h1-3,5-6,11-12,14-16H,4,7-10,13H2,(H,32,37).

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

N-[4-oxo-4-(2-pyrazin-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 540.57 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-oxo-4-(2-pyrazin-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 158343959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).