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

C23H27N3O2S — CID 156533442

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

N-[5-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)-1,3-benzothiazol-6-yl]pyridine-2-carboxamide (PubChem CID 156533442) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is N-[5-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)-1,3-benzothiazol-6-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)-1,3-benzothiazol-6-yl]pyridine-2-carboxamide
• PubChem CID: 156533442
• Molecular Formula: C23H27N3O2S
• Molecular Weight: 409.56 g/mol
• Exact Mass: 409.18
• IUPAC Name: N-[5-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)-1,3-benzothiazol-6-yl]pyridine-2-carboxamide
• SMILES: CC1CCC(c2nc3cc(C(C)(C)O)c(NC(=O)c4ccccn4)cc3s2)CC1
• InChI: InChI=1S/C23H27N3O2S/c1-14-7-9-15(10-8-14)22-26-19-12-16(23(2,3)28)18(13-20(19)29-22)25-21(27)17-6-4-5-11-24-17/h4-6,11-15,28H,7-10H2,1-3H3,(H,25,27)
• InChIKey: BTJOZBLHOJHZKT-UHFFFAOYSA-N
• XLogP: 5.46
• 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	409.56
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[5-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)-1,3-benzothiazol-6-yl]pyridine-2-carboxamide (CID 156533442) is N-[5-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)-1,3-benzothiazol-6-yl]pyridine-2-carboxamide.

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

The canonical SMILES for N-[5-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)-1,3-benzothiazol-6-yl]pyridine-2-carboxamide is CC1CCC(c2nc3cc(C(C)(C)O)c(NC(=O)c4ccccn4)cc3s2)CC1.

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

The InChIKey is BTJOZBLHOJHZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-14-7-9-15(10-8-14)22-26-19-12-16(23(2,3)28)18(13-20(19)29-22)25-21(27)17-6-4-5-11-24-17/h4-6,11-15,28H,7-10H2,1-3H3,(H,25,27).

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

N-[5-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)-1,3-benzothiazol-6-yl]pyridine-2-carboxamide has a molecular weight of 409.56 g/mol, XLogP of 5.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)-1,3-benzothiazol-6-yl]pyridine-2-carboxamide is sourced from PubChem (CID 156533442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).