N-[(1S,3R)-3-[6-(1,3-benzoxazol-2-yl)-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-5-chloro-1,3-thiazole-2-carboxamide

C27H27ClN6O2S — CID 168885448

About N-[(1S,3R)-3-[6-(1,3-benzoxazol-2-yl)-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-5-chloro-1,3-thiazole-2-carboxamide

N-[(1S,3R)-3-[6-(1,3-benzoxazol-2-yl)-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-5-chloro-1,3-thiazole-2-carboxamide (PubChem CID 168885448) has the molecular formula C27H27ClN6O2S and a molecular weight of 535.07 g/mol. Its IUPAC name is N-[(1S,3R)-3-[6-(1,3-benzoxazol-2-yl)-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-5-chloro-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,3R)-3-[6-(1,3-benzoxazol-2-yl)-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-5-chloro-1,3-thiazole-2-carboxamide
• PubChem CID: 168885448
• Molecular Formula: C27H27ClN6O2S
• Molecular Weight: 535.07 g/mol
• Exact Mass: 534.16
• IUPAC Name: N-[(1S,3R)-3-[6-(1,3-benzoxazol-2-yl)-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-5-chloro-1,3-thiazole-2-carboxamide
• SMILES: CC(C)Cc1nc2cnc(-c3nc4ccccc4o3)cc2n1[C@@H]1CCC[C@H](NC(=O)c2ncc(Cl)s2)C1
• InChI: InChI=1S/C27H27ClN6O2S/c1-15(2)10-24-32-20-13-29-19(26-33-18-8-3-4-9-22(18)36-26)12-21(20)34(24)17-7-5-6-16(11-17)31-25(35)27-30-14-23(28)37-27/h3-4,8-9,12-17H,5-7,10-11H2,1-2H3,(H,31,35)/t16-,17+/m0/s1
• InChIKey: OCPWHNGTGNBBGH-DLBZAZTESA-N
• XLogP: 6.46
• TPSA: 98.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.07
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-[6-(1,3-benzoxazol-2-yl)-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-5-chloro-1,3-thiazole-2-carboxamide?

The IUPAC name of N-[(1S,3R)-3-[6-(1,3-benzoxazol-2-yl)-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-5-chloro-1,3-thiazole-2-carboxamide (CID 168885448) is N-[(1S,3R)-3-[6-(1,3-benzoxazol-2-yl)-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-5-chloro-1,3-thiazole-2-carboxamide.

What is the SMILES notation for N-[(1S,3R)-3-[6-(1,3-benzoxazol-2-yl)-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-5-chloro-1,3-thiazole-2-carboxamide?

The canonical SMILES for N-[(1S,3R)-3-[6-(1,3-benzoxazol-2-yl)-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-5-chloro-1,3-thiazole-2-carboxamide is CC(C)Cc1nc2cnc(-c3nc4ccccc4o3)cc2n1[C@@H]1CCC[C@H](NC(=O)c2ncc(Cl)s2)C1.

What is the InChIKey of N-[(1S,3R)-3-[6-(1,3-benzoxazol-2-yl)-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-5-chloro-1,3-thiazole-2-carboxamide?

The InChIKey is OCPWHNGTGNBBGH-DLBZAZTESA-N. The full InChI is InChI=1S/C27H27ClN6O2S/c1-15(2)10-24-32-20-13-29-19(26-33-18-8-3-4-9-22(18)36-26)12-21(20)34(24)17-7-5-6-16(11-17)31-25(35)27-30-14-23(28)37-27/h3-4,8-9,12-17H,5-7,10-11H2,1-2H3,(H,31,35)/t16-,17+/m0/s1.

What are the key properties of N-[(1S,3R)-3-[6-(1,3-benzoxazol-2-yl)-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-5-chloro-1,3-thiazole-2-carboxamide?

N-[(1S,3R)-3-[6-(1,3-benzoxazol-2-yl)-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-5-chloro-1,3-thiazole-2-carboxamide has a molecular weight of 535.07 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,3R)-3-[6-(1,3-benzoxazol-2-yl)-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-5-chloro-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 168885448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).