N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(1,1-difluoroethyl)pyridine-2-carboxamide

C24H27F2N3O2S — CID 156794494

About N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(1,1-difluoroethyl)pyridine-2-carboxamide

N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(1,1-difluoroethyl)pyridine-2-carboxamide (PubChem CID 156794494) has the molecular formula C24H27F2N3O2S and a molecular weight of 459.56 g/mol. Its IUPAC name is N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(1,1-difluoroethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(1,1-difluoroethyl)pyridine-2-carboxamide
• PubChem CID: 156794494
• Molecular Formula: C24H27F2N3O2S
• Molecular Weight: 459.56 g/mol
• Exact Mass: 459.18
• IUPAC Name: N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(1,1-difluoroethyl)pyridine-2-carboxamide
• SMILES: CC(C)(O)c1cc2nc(C3CCCCC3)sc2cc1NC(=O)c1cccc(C(C)(F)F)n1
• InChI: InChI=1S/C24H27F2N3O2S/c1-23(2,31)15-12-18-19(32-22(29-18)14-8-5-4-6-9-14)13-17(15)28-21(30)16-10-7-11-20(27-16)24(3,25)26/h7,10-14,31H,4-6,8-9H2,1-3H3,(H,28,30)
• InChIKey: WHUXQMDSWJMCIE-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 75.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.56
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(1,1-difluoroethyl)pyridine-2-carboxamide?

The IUPAC name of N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(1,1-difluoroethyl)pyridine-2-carboxamide (CID 156794494) is N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(1,1-difluoroethyl)pyridine-2-carboxamide.

What is the SMILES notation for N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(1,1-difluoroethyl)pyridine-2-carboxamide?

The canonical SMILES for N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(1,1-difluoroethyl)pyridine-2-carboxamide is CC(C)(O)c1cc2nc(C3CCCCC3)sc2cc1NC(=O)c1cccc(C(C)(F)F)n1.

What is the InChIKey of N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(1,1-difluoroethyl)pyridine-2-carboxamide?

The InChIKey is WHUXQMDSWJMCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N3O2S/c1-23(2,31)15-12-18-19(32-22(29-18)14-8-5-4-6-9-14)13-17(15)28-21(30)16-10-7-11-20(27-16)24(3,25)26/h7,10-14,31H,4-6,8-9H2,1-3H3,(H,28,30).

What are the key properties of N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(1,1-difluoroethyl)pyridine-2-carboxamide?

N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(1,1-difluoroethyl)pyridine-2-carboxamide has a molecular weight of 459.56 g/mol, XLogP of 6.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(1,1-difluoroethyl)pyridine-2-carboxamide is sourced from PubChem (CID 156794494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).