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

C23H26N4O2S — CID 70982808

IUPAC4-[[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]methyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(Nc2nccc(C)n2)cc(-c2cnc(CC3CCC(C(=O)O)CC3)s2)c1
InChIInChI=1S/C23H26N4O2S/c1-14-9-18(12-19(10-14)27-23-24-8-7-15(2)26-23)20-13-25-21(30-20)11-16-3-5-17(6-4-16)22(28)29/h7-10,12-13,16-17H,3-6,11H2,1-2H3,(H,28,29)(H,24,26,27)
InChIKeyKYYIFVGLZAJMDL-UHFFFAOYSA-N
MW422.55 g/mol
LogP5.39
Rot. Bonds6

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

4-[[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 70982808) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is 4-[[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]methyl]cyclohexane-1-carboxylic acid
PubChem CID70982808
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name4-[[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]methyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(Nc2nccc(C)n2)cc(-c2cnc(CC3CCC(C(=O)O)CC3)s2)c1
InChIInChI=1S/C23H26N4O2S/c1-14-9-18(12-19(10-14)27-23-24-8-7-15(2)26-23)20-13-25-21(30-20)11-16-3-5-17(6-4-16)22(28)29/h7-10,12-13,16-17H,3-6,11H2,1-2H3,(H,28,29)(H,24,26,27)
InChIKeyKYYIFVGLZAJMDL-UHFFFAOYSA-N
XLogP5.39
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.55
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]methyl]cyclohexane-1-carboxylic acid (CID 70982808) is 4-[[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]methyl]cyclohexane-1-carboxylic acid is Cc1cc(Nc2nccc(C)n2)cc(-c2cnc(CC3CCC(C(=O)O)CC3)s2)c1.
What is the InChIKey of 4-[[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is KYYIFVGLZAJMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-14-9-18(12-19(10-14)27-23-24-8-7-15(2)26-23)20-13-25-21(30-20)11-16-3-5-17(6-4-16)22(28)29/h7-10,12-13,16-17H,3-6,11H2,1-2H3,(H,28,29)(H,24,26,27).
What are the key properties of 4-[[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]methyl]cyclohexane-1-carboxylic acid?
4-[[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 422.55 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70982808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).