cis-(1S,4R)-4-hydroxy-4-[5-[3-[[4-[(1S)-1-hydroxyethyl]pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid

C25H30N4O4S — CID 67430902

About cis-(1S,4R)-4-hydroxy-4-[5-[3-[[4-[(1S)-1-hydroxyethyl]pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid

cis-(1S,4R)-4-hydroxy-4-[5-[3-[[4-[(1S)-1-hydroxyethyl]pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid (PubChem CID 67430902) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is cis-(1S,4R)-4-hydroxy-4-[5-[3-[[4-[(1S)-1-hydroxyethyl]pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1S,4R)-4-hydroxy-4-[5-[3-[[4-[(1S)-1-hydroxyethyl]pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid
• PubChem CID: 67430902
• Molecular Formula: C25H30N4O4S
• Molecular Weight: 482.61 g/mol
• Exact Mass: 482.20
• IUPAC Name: cis-(1S,4R)-4-hydroxy-4-[5-[3-[[4-[(1S)-1-hydroxyethyl]pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid
• SMILES: Cc1cc(Nc2nccc([C@H](C)O)n2)cc(-c2cnc([C@@]3(O)CC[C@H](C(=O)O)C(C)(C)C3)s2)c1
• InChI: InChI=1S/C25H30N4O4S/c1-14-9-16(11-17(10-14)28-23-26-8-6-19(29-23)15(2)30)20-12-27-22(34-20)25(33)7-5-18(21(31)32)24(3,4)13-25/h6,8-12,15,18,30,33H,5,7,13H2,1-4H3,(H,31,32)(H,26,28,29)/t15-,18+,25+/m0/s1
• InChIKey: IADDVTFOUALPLV-AKQVGLANSA-N
• XLogP: 4.80
• TPSA: 128.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.61
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of cis-(1S,4R)-4-hydroxy-4-[5-[3-[[4-[(1S)-1-hydroxyethyl]pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid (CID 67430902) is cis-(1S,4R)-4-hydroxy-4-[5-[3-[[4-[(1S)-1-hydroxyethyl]pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid.

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

The canonical SMILES for cis-(1S,4R)-4-hydroxy-4-[5-[3-[[4-[(1S)-1-hydroxyethyl]pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid is Cc1cc(Nc2nccc([C@H](C)O)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-4-[5-[3-[[4-[(1S)-1-hydroxyethyl]pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid?

The InChIKey is IADDVTFOUALPLV-AKQVGLANSA-N. The full InChI is InChI=1S/C25H30N4O4S/c1-14-9-16(11-17(10-14)28-23-26-8-6-19(29-23)15(2)30)20-12-27-22(34-20)25(33)7-5-18(21(31)32)24(3,4)13-25/h6,8-12,15,18,30,33H,5,7,13H2,1-4H3,(H,31,32)(H,26,28,29)/t15-,18+,25+/m0/s1.

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

cis-(1S,4R)-4-hydroxy-4-[5-[3-[[4-[(1S)-1-hydroxyethyl]pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 482.61 g/mol, XLogP of 4.80, 6 rotatable bonds, 4 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-[(1S)-1-hydroxyethyl]pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 67430902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).