4-hydroxy-4-[5-[3-methyl-5-[(4-methyl-2-pyridinyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid

C23H25N3O3S — CID 86291063

About 4-hydroxy-4-[5-[3-methyl-5-[(4-methyl-2-pyridinyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid

4-hydroxy-4-[5-[3-methyl-5-[(4-methyl-2-pyridinyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 86291063) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is 4-hydroxy-4-[5-[3-methyl-5-[(4-methyl-2-pyridinyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-hydroxy-4-[5-[3-methyl-5-[(4-methyl-2-pyridinyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 86291063
• Molecular Formula: C23H25N3O3S
• Molecular Weight: 423.54 g/mol
• Exact Mass: 423.16
• IUPAC Name: 4-hydroxy-4-[5-[3-methyl-5-[(4-methyl-2-pyridinyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
• SMILES: Cc1cc(Nc2cc(C)ccn2)cc(-c2cnc(C3(O)CCC(C(=O)O)CC3)s2)c1
• InChI: InChI=1S/C23H25N3O3S/c1-14-5-8-24-20(11-14)26-18-10-15(2)9-17(12-18)19-13-25-22(30-19)23(29)6-3-16(4-7-23)21(27)28/h5,8-13,16,29H,3-4,6-7H2,1-2H3,(H,24,26)(H,27,28)
• InChIKey: GQRMWUISCQXXPE-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 95.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.54
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-hydroxy-4-[5-[3-methyl-5-[(4-methyl-2-pyridinyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid (CID 86291063) is 4-hydroxy-4-[5-[3-methyl-5-[(4-methyl-2-pyridinyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for 4-hydroxy-4-[5-[3-methyl-5-[(4-methyl-2-pyridinyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid is Cc1cc(Nc2cc(C)ccn2)cc(-c2cnc(C3(O)CCC(C(=O)O)CC3)s2)c1.

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

The InChIKey is GQRMWUISCQXXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-14-5-8-24-20(11-14)26-18-10-15(2)9-17(12-18)19-13-25-22(30-19)23(29)6-3-16(4-7-23)21(27)28/h5,8-13,16,29H,3-4,6-7H2,1-2H3,(H,24,26)(H,27,28).

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

4-hydroxy-4-[5-[3-methyl-5-[(4-methyl-2-pyridinyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 423.54 g/mol, XLogP of 5.03, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-4-[5-[3-methyl-5-[(4-methyl-2-pyridinyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 86291063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).