N-[2-cyclohexyl-4-fluoro-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxamide

C22H24FN3O2S — CID 157030427

About N-[2-cyclohexyl-4-fluoro-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxamide

N-[2-cyclohexyl-4-fluoro-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxamide (PubChem CID 157030427) has the molecular formula C22H24FN3O2S and a molecular weight of 413.52 g/mol. Its IUPAC name is N-[2-cyclohexyl-4-fluoro-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-cyclohexyl-4-fluoro-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxamide
• PubChem CID: 157030427
• Molecular Formula: C22H24FN3O2S
• Molecular Weight: 413.52 g/mol
• Exact Mass: 413.16
• IUPAC Name: N-[2-cyclohexyl-4-fluoro-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxamide
• SMILES: CC(C)(O)c1c(NC(=O)c2ccccn2)cc2sc(C3CCCCC3)nc2c1F
• InChI: InChI=1S/C22H24FN3O2S/c1-22(2,28)17-15(25-20(27)14-10-6-7-11-24-14)12-16-19(18(17)23)26-21(29-16)13-8-4-3-5-9-13/h6-7,10-13,28H,3-5,8-9H2,1-2H3,(H,25,27)
• InChIKey: LDOZUGAFQPAFSW-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 75.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.52
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-cyclohexyl-4-fluoro-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxamide?

The IUPAC name of N-[2-cyclohexyl-4-fluoro-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxamide (CID 157030427) is N-[2-cyclohexyl-4-fluoro-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxamide.

What is the SMILES notation for N-[2-cyclohexyl-4-fluoro-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxamide?

The canonical SMILES for N-[2-cyclohexyl-4-fluoro-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxamide is CC(C)(O)c1c(NC(=O)c2ccccn2)cc2sc(C3CCCCC3)nc2c1F.

What is the InChIKey of N-[2-cyclohexyl-4-fluoro-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxamide?

The InChIKey is LDOZUGAFQPAFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2S/c1-22(2,28)17-15(25-20(27)14-10-6-7-11-24-14)12-16-19(18(17)23)26-21(29-16)13-8-4-3-5-9-13/h6-7,10-13,28H,3-5,8-9H2,1-2H3,(H,25,27).

What are the key properties of N-[2-cyclohexyl-4-fluoro-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxamide?

N-[2-cyclohexyl-4-fluoro-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxamide has a molecular weight of 413.52 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-cyclohexyl-4-fluoro-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxamide is sourced from PubChem (CID 157030427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).