cis-(1S,4R)-4-hydroxy-4-[5-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxamide

C24H29N5O3S — CID 67431483

About cis-(1S,4R)-4-hydroxy-4-[5-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxamide

cis-(1S,4R)-4-hydroxy-4-[5-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxamide (PubChem CID 67431483) has the molecular formula C24H29N5O3S and a molecular weight of 467.60 g/mol. Its IUPAC name is cis-(1S,4R)-4-hydroxy-4-[5-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1S,4R)-4-hydroxy-4-[5-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxamide
• PubChem CID: 67431483
• Molecular Formula: C24H29N5O3S
• Molecular Weight: 467.60 g/mol
• Exact Mass: 467.20
• IUPAC Name: cis-(1S,4R)-4-hydroxy-4-[5-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxamide
• SMILES: COc1ccnc(Nc2cc(C)cc(-c3cnc([C@@]4(O)CC[C@H](C(N)=O)C(C)(C)C4)s3)c2)n1
• InChI: InChI=1S/C24H29N5O3S/c1-14-9-15(11-16(10-14)28-22-26-8-6-19(29-22)32-4)18-12-27-21(33-18)24(31)7-5-17(20(25)30)23(2,3)13-24/h6,8-12,17,31H,5,7,13H2,1-4H3,(H2,25,30)(H,26,28,29)/t17-,24-/m1/s1
• InChIKey: GFGKXGLEXXTNQW-MZNJEOGPSA-N
• XLogP: 4.16
• TPSA: 123.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.60
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of cis-(1S,4R)-4-hydroxy-4-[5-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxamide?

The IUPAC name of cis-(1S,4R)-4-hydroxy-4-[5-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxamide (CID 67431483) is cis-(1S,4R)-4-hydroxy-4-[5-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxamide.

What is the SMILES notation for cis-(1S,4R)-4-hydroxy-4-[5-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxamide?

The canonical SMILES for cis-(1S,4R)-4-hydroxy-4-[5-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxamide is COc1ccnc(Nc2cc(C)cc(-c3cnc([C@@]4(O)CC[C@H](C(N)=O)C(C)(C)C4)s3)c2)n1.

What is the InChIKey of cis-(1S,4R)-4-hydroxy-4-[5-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxamide?

The InChIKey is GFGKXGLEXXTNQW-MZNJEOGPSA-N. The full InChI is InChI=1S/C24H29N5O3S/c1-14-9-15(11-16(10-14)28-22-26-8-6-19(29-22)32-4)18-12-27-21(33-18)24(31)7-5-17(20(25)30)23(2,3)13-24/h6,8-12,17,31H,5,7,13H2,1-4H3,(H2,25,30)(H,26,28,29)/t17-,24-/m1/s1.

What are the key properties of cis-(1S,4R)-4-hydroxy-4-[5-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxamide?

cis-(1S,4R)-4-hydroxy-4-[5-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxamide has a molecular weight of 467.60 g/mol, XLogP of 4.16, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,4R)-4-hydroxy-4-[5-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxamide is sourced from PubChem (CID 67431483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).