5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]furan-2-carboxamide

C25H18F4N4O2S — CID 19467905

About 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]furan-2-carboxamide

5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]furan-2-carboxamide (PubChem CID 19467905) has the molecular formula C25H18F4N4O2S and a molecular weight of 514.50 g/mol. Its IUPAC name is 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]furan-2-carboxamide
• PubChem CID: 19467905
• Molecular Formula: C25H18F4N4O2S
• Molecular Weight: 514.50 g/mol
• Exact Mass: 514.11
• IUPAC Name: 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]furan-2-carboxamide
• SMILES: Cc1ccc2nc(-c3ccc(NC(=O)c4ccc(Cn5nc(C(F)F)cc5C(F)F)o4)cc3)sc2c1
• InChI: InChI=1S/C25H18F4N4O2S/c1-13-2-8-17-21(10-13)36-25(31-17)14-3-5-15(6-4-14)30-24(34)20-9-7-16(35-20)12-33-19(23(28)29)11-18(32-33)22(26)27/h2-11,22-23H,12H2,1H3,(H,30,34)
• InChIKey: HIWBSCQCGQAVJO-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 72.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.50
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]furan-2-carboxamide?

The IUPAC name of 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]furan-2-carboxamide (CID 19467905) is 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]furan-2-carboxamide.

What is the SMILES notation for 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]furan-2-carboxamide?

The canonical SMILES for 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]furan-2-carboxamide is Cc1ccc2nc(-c3ccc(NC(=O)c4ccc(Cn5nc(C(F)F)cc5C(F)F)o4)cc3)sc2c1.

What is the InChIKey of 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]furan-2-carboxamide?

The InChIKey is HIWBSCQCGQAVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F4N4O2S/c1-13-2-8-17-21(10-13)36-25(31-17)14-3-5-15(6-4-14)30-24(34)20-9-7-16(35-20)12-33-19(23(28)29)11-18(32-33)22(26)27/h2-11,22-23H,12H2,1H3,(H,30,34).

What are the key properties of 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]furan-2-carboxamide?

5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]furan-2-carboxamide has a molecular weight of 514.50 g/mol, XLogP of 7.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 19467905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).