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

C24H28N4O3S — CID 70983143

IUPAC4-[1-hydroxy-1-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(Nc2nccc(C)n2)cc(-c2cnc(C(C)(O)C3CCC(C(=O)O)CC3)s2)c1
InChIInChI=1S/C24H28N4O3S/c1-14-10-17(12-19(11-14)28-23-25-9-8-15(2)27-23)20-13-26-22(32-20)24(3,31)18-6-4-16(5-7-18)21(29)30/h8-13,16,18,31H,4-7H2,1-3H3,(H,29,30)(H,25,27,28)
InChIKeyQEPRCONRQVQCKN-UHFFFAOYSA-N
MW452.58 g/mol
LogP5.06
Rot. Bonds6

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

4-[1-hydroxy-1-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid (PubChem CID 70983143) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is 4-[1-hydroxy-1-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-hydroxy-1-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid
PubChem CID70983143
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Name4-[1-hydroxy-1-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(Nc2nccc(C)n2)cc(-c2cnc(C(C)(O)C3CCC(C(=O)O)CC3)s2)c1
InChIInChI=1S/C24H28N4O3S/c1-14-10-17(12-19(11-14)28-23-25-9-8-15(2)27-23)20-13-26-22(32-20)24(3,31)18-6-4-16(5-7-18)21(29)30/h8-13,16,18,31H,4-7H2,1-3H3,(H,29,30)(H,25,27,28)
InChIKeyQEPRCONRQVQCKN-UHFFFAOYSA-N
XLogP5.06
TPSA108.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.58
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-1-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-hydroxy-1-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid (CID 70983143) is 4-[1-hydroxy-1-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-hydroxy-1-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-hydroxy-1-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid is Cc1cc(Nc2nccc(C)n2)cc(-c2cnc(C(C)(O)C3CCC(C(=O)O)CC3)s2)c1.
What is the InChIKey of 4-[1-hydroxy-1-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid?
The InChIKey is QEPRCONRQVQCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-14-10-17(12-19(11-14)28-23-25-9-8-15(2)27-23)20-13-26-22(32-20)24(3,31)18-6-4-16(5-7-18)21(29)30/h8-13,16,18,31H,4-7H2,1-3H3,(H,29,30)(H,25,27,28).
What are the key properties of 4-[1-hydroxy-1-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid?
4-[1-hydroxy-1-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid has a molecular weight of 452.58 g/mol, XLogP of 5.06, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-1-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70983143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).