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

C25H31N5O3S — CID 118165819

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

cis-(1S,4R)-4-[5-[3-[(1-cyclobutyl-1,2,4-triazol-3-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid (PubChem CID 118165819) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is cis-(1S,4R)-4-[5-[3-[(1-cyclobutyl-1,2,4-triazol-3-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1S,4R)-4-[5-[3-[(1-cyclobutyl-1,2,4-triazol-3-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid
• PubChem CID: 118165819
• Molecular Formula: C25H31N5O3S
• Molecular Weight: 481.62 g/mol
• Exact Mass: 481.21
• IUPAC Name: cis-(1S,4R)-4-[5-[3-[(1-cyclobutyl-1,2,4-triazol-3-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid
• SMILES: Cc1cc(Nc2ncn(C3CCC3)n2)cc(-c2cnc([C@@]3(O)CC[C@H](C(=O)O)C(C)(C)C3)s2)c1
• InChI: InChI=1S/C25H31N5O3S/c1-15-9-16(11-17(10-15)28-23-27-14-30(29-23)18-5-4-6-18)20-12-26-22(34-20)25(33)8-7-19(21(31)32)24(2,3)13-25/h9-12,14,18-19,33H,4-8,13H2,1-3H3,(H,28,29)(H,31,32)/t19-,25-/m1/s1
• InChIKey: LPAJKKSMMOCYBU-KBMIEXCESA-N
• XLogP: 5.28
• TPSA: 113.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.62
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of cis-(1S,4R)-4-[5-[3-[(1-cyclobutyl-1,2,4-triazol-3-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid (CID 118165819) is cis-(1S,4R)-4-[5-[3-[(1-cyclobutyl-1,2,4-triazol-3-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid.

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

The canonical SMILES for cis-(1S,4R)-4-[5-[3-[(1-cyclobutyl-1,2,4-triazol-3-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid is Cc1cc(Nc2ncn(C3CCC3)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-[5-[3-[(1-cyclobutyl-1,2,4-triazol-3-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid?

The InChIKey is LPAJKKSMMOCYBU-KBMIEXCESA-N. The full InChI is InChI=1S/C25H31N5O3S/c1-15-9-16(11-17(10-15)28-23-27-14-30(29-23)18-5-4-6-18)20-12-26-22(34-20)25(33)8-7-19(21(31)32)24(2,3)13-25/h9-12,14,18-19,33H,4-8,13H2,1-3H3,(H,28,29)(H,31,32)/t19-,25-/m1/s1.

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

cis-(1S,4R)-4-[5-[3-[(1-cyclobutyl-1,2,4-triazol-3-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 481.62 g/mol, XLogP of 5.28, 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-[5-[3-[(1-cyclobutyl-1,2,4-triazol-3-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 118165819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).