[2-(4-cyclohexylphenyl)-2-oxoethyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate

C23H23N3O3S — CID 55818201

IUPAC[2-(4-cyclohexylphenyl)-2-oxoethyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ncccn2)sc1C(=O)OCC(=O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C23H23N3O3S/c1-15-20(30-22(26-15)21-24-12-5-13-25-21)23(28)29-14-19(27)18-10-8-17(9-11-18)16-6-3-2-4-7-16/h5,8-13,16H,2-4,6-7,14H2,1H3
InChIKeyFDYUXRPQVGPKCF-UHFFFAOYSA-N
MW421.52 g/mol
LogP5.00
Rot. Bonds6

About [2-(4-cyclohexylphenyl)-2-oxoethyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate

[2-(4-cyclohexylphenyl)-2-oxoethyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate (PubChem CID 55818201) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is [2-(4-cyclohexylphenyl)-2-oxoethyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-cyclohexylphenyl)-2-oxoethyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate
PubChem CID55818201
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name[2-(4-cyclohexylphenyl)-2-oxoethyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ncccn2)sc1C(=O)OCC(=O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C23H23N3O3S/c1-15-20(30-22(26-15)21-24-12-5-13-25-21)23(28)29-14-19(27)18-10-8-17(9-11-18)16-6-3-2-4-7-16/h5,8-13,16H,2-4,6-7,14H2,1H3
InChIKeyFDYUXRPQVGPKCF-UHFFFAOYSA-N
XLogP5.00
TPSA82.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-cyclohexylphenyl)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 18230047
[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate
CID 55817918
[(1S,2R)-2-methoxycyclohexyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate
CID 94612280
[2-(4-cyclohexylphenyl)-2-oxoethyl] quinoxaline-6-carboxylate
CID 7676785
[2-(4-cyclohexylphenyl)-2-oxoethyl] 1,3,5-trimethylpyrazole-4-carboxylate
CID 24579450
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-chlorobenzoate
CID 1327389
[2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8724399
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 9137895
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 9137515
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 9137400
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-iodobenzoate
CID 4673675
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 7042563

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyclohexylphenyl)-2-oxoethyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate?
The IUPAC name of [2-(4-cyclohexylphenyl)-2-oxoethyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate (CID 55818201) is [2-(4-cyclohexylphenyl)-2-oxoethyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [2-(4-cyclohexylphenyl)-2-oxoethyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [2-(4-cyclohexylphenyl)-2-oxoethyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate is Cc1nc(-c2ncccn2)sc1C(=O)OCC(=O)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of [2-(4-cyclohexylphenyl)-2-oxoethyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate?
The InChIKey is FDYUXRPQVGPKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-15-20(30-22(26-15)21-24-12-5-13-25-21)23(28)29-14-19(27)18-10-8-17(9-11-18)16-6-3-2-4-7-16/h5,8-13,16H,2-4,6-7,14H2,1H3.
What are the key properties of [2-(4-cyclohexylphenyl)-2-oxoethyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate?
[2-(4-cyclohexylphenyl)-2-oxoethyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate has a molecular weight of 421.52 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyclohexylphenyl)-2-oxoethyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 55818201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).