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

C22H25N3O2S — CID 156530619

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

N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxamide (PubChem CID 156530619) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxamide
• PubChem CID: 156530619
• Molecular Formula: C22H25N3O2S
• Molecular Weight: 395.53 g/mol
• Exact Mass: 395.17
• IUPAC Name: N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxamide
• SMILES: CC(C)(O)c1cc2nc(C3CCCCC3)sc2cc1NC(=O)c1ccccn1
• InChI: InChI=1S/C22H25N3O2S/c1-22(2,27)15-12-18-19(28-21(25-18)14-8-4-3-5-9-14)13-17(15)24-20(26)16-10-6-7-11-23-16/h6-7,10-14,27H,3-5,8-9H2,1-2H3,(H,24,26)
• InChIKey: BDJNOLKGPWZATF-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 75.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.53
LogP ≤ 5	5.22
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]pyridine-2-carboxamide?

The IUPAC name of N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxamide (CID 156530619) is N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxamide.

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

The canonical SMILES for N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxamide is CC(C)(O)c1cc2nc(C3CCCCC3)sc2cc1NC(=O)c1ccccn1.

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

The InChIKey is BDJNOLKGPWZATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-22(2,27)15-12-18-19(28-21(25-18)14-8-4-3-5-9-14)13-17(15)24-20(26)16-10-6-7-11-23-16/h6-7,10-14,27H,3-5,8-9H2,1-2H3,(H,24,26).

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

N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxamide has a molecular weight of 395.53 g/mol, XLogP of 5.22, 4 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]pyridine-2-carboxamide is sourced from PubChem (CID 156530619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).