N-[6-[[4-imidazol-1-yl-2-[3-(trifluoromethyl)phenyl]butanoyl]amino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide

C25H19F3N6O2S2 — CID 74222866

About N-[6-[[4-imidazol-1-yl-2-[3-(trifluoromethyl)phenyl]butanoyl]amino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide

N-[6-[[4-imidazol-1-yl-2-[3-(trifluoromethyl)phenyl]butanoyl]amino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 74222866) has the molecular formula C25H19F3N6O2S2 and a molecular weight of 556.60 g/mol. Its IUPAC name is N-[6-[[4-imidazol-1-yl-2-[3-(trifluoromethyl)phenyl]butanoyl]amino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[6-[[4-imidazol-1-yl-2-[3-(trifluoromethyl)phenyl]butanoyl]amino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 74222866
• Molecular Formula: C25H19F3N6O2S2
• Molecular Weight: 556.60 g/mol
• Exact Mass: 556.10
• IUPAC Name: N-[6-[[4-imidazol-1-yl-2-[3-(trifluoromethyl)phenyl]butanoyl]amino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
• SMILES: O=C(Nc1nc2ccc(NC(=O)C(CCn3ccnc3)c3cccc(C(F)(F)F)c3)cc2s1)c1cscn1
• InChI: InChI=1S/C25H19F3N6O2S2/c26-25(27,28)16-3-1-2-15(10-16)18(6-8-34-9-7-29-13-34)22(35)31-17-4-5-19-21(11-17)38-24(32-19)33-23(36)20-12-37-14-30-20/h1-5,7,9-14,18H,6,8H2,(H,31,35)(H,32,33,36)
• InChIKey: SQVMJOULXPMXJP-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.60
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[6-[[4-imidazol-1-yl-2-[3-(trifluoromethyl)phenyl]butanoyl]amino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[6-[[4-imidazol-1-yl-2-[3-(trifluoromethyl)phenyl]butanoyl]amino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide (CID 74222866) is N-[6-[[4-imidazol-1-yl-2-[3-(trifluoromethyl)phenyl]butanoyl]amino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[6-[[4-imidazol-1-yl-2-[3-(trifluoromethyl)phenyl]butanoyl]amino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[6-[[4-imidazol-1-yl-2-[3-(trifluoromethyl)phenyl]butanoyl]amino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide is O=C(Nc1nc2ccc(NC(=O)C(CCn3ccnc3)c3cccc(C(F)(F)F)c3)cc2s1)c1cscn1.

What is the InChIKey of N-[6-[[4-imidazol-1-yl-2-[3-(trifluoromethyl)phenyl]butanoyl]amino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is SQVMJOULXPMXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N6O2S2/c26-25(27,28)16-3-1-2-15(10-16)18(6-8-34-9-7-29-13-34)22(35)31-17-4-5-19-21(11-17)38-24(32-19)33-23(36)20-12-37-14-30-20/h1-5,7,9-14,18H,6,8H2,(H,31,35)(H,32,33,36).

What are the key properties of N-[6-[[4-imidazol-1-yl-2-[3-(trifluoromethyl)phenyl]butanoyl]amino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide?

N-[6-[[4-imidazol-1-yl-2-[3-(trifluoromethyl)phenyl]butanoyl]amino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 556.60 g/mol, XLogP of 6.03, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[4-imidazol-1-yl-2-[3-(trifluoromethyl)phenyl]butanoyl]amino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 74222866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).