cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid

C24H28N4O3S — CID 53251189

About cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid

cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 53251189) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 53251189
• Molecular Formula: C24H28N4O3S
• Molecular Weight: 452.58 g/mol
• Exact Mass: 452.19
• IUPAC Name: cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
• SMILES: Cc1cc(Nc2nccc(C)n2)cc(-c2cnc([C@@]3(O)CC[C@H](C(=O)O)C(C)(C)C3)s2)c1
• InChI: InChI=1S/C24H28N4O3S/c1-14-9-16(11-17(10-14)28-22-25-8-6-15(2)27-22)19-12-26-21(32-19)24(31)7-5-18(20(29)30)23(3,4)13-24/h6,8-12,18,31H,5,7,13H2,1-4H3,(H,29,30)(H,25,27,28)/t18-,24-/m1/s1
• InChIKey: OYKPWSZSBLRRPL-HOYKHHGWSA-N
• XLogP: 5.06
• TPSA: 108.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.58
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid (CID 53251189) is cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid is Cc1cc(Nc2nccc(C)n2)cc(-c2cnc([C@@]3(O)CC[C@H](C(=O)O)C(C)(C)C3)s2)c1.

What is the InChIKey of cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid?

The InChIKey is OYKPWSZSBLRRPL-HOYKHHGWSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-14-9-16(11-17(10-14)28-22-25-8-6-15(2)27-22)19-12-26-21(32-19)24(31)7-5-18(20(29)30)23(3,4)13-24/h6,8-12,18,31H,5,7,13H2,1-4H3,(H,29,30)(H,25,27,28)/t18-,24-/m1/s1.

What are the key properties of cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid?

cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 452.58 g/mol, XLogP of 5.06, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 53251189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).