[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate

C20H24N2O3S — CID 11925615

IUPAC[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)COC(=O)c1csc(-c2ccccc2)n1
InChIInChI=1S/C20H24N2O3S/c1-13-7-6-10-16(14(13)2)21-18(23)11-25-20(24)17-12-26-19(22-17)15-8-4-3-5-9-15/h3-5,8-9,12-14,16H,6-7,10-11H2,1-2H3,(H,21,23)/t13-,14+,16+/m0/s1
InChIKeyRQEZEHWTVIVQPX-SQWLQELKSA-N
MW372.49 g/mol
LogP3.91
Rot. Bonds5

About [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate

[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate (PubChem CID 11925615) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate
PubChem CID11925615
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)COC(=O)c1csc(-c2ccccc2)n1
InChIInChI=1S/C20H24N2O3S/c1-13-7-6-10-16(14(13)2)21-18(23)11-25-20(24)17-12-26-19(22-17)15-8-4-3-5-9-15/h3-5,8-9,12-14,16H,6-7,10-11H2,1-2H3,(H,21,23)/t13-,14+,16+/m0/s1
InChIKeyRQEZEHWTVIVQPX-SQWLQELKSA-N
XLogP3.91
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 11936923
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 7736619
[2-(cycloheptylamino)-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 39967473
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] pyridine-2-carboxylate
CID 7776590
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-phenylbenzoate
CID 11916949
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] quinoline-2-carboxylate
CID 4112239
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-benzoylbenzoate
CID 11890165
[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 46827207
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 6597138
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate
CID 3559512
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 7736604
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 2624406

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate (CID 11925615) is [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate is C[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)COC(=O)c1csc(-c2ccccc2)n1.
What is the InChIKey of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate?
The InChIKey is RQEZEHWTVIVQPX-SQWLQELKSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-13-7-6-10-16(14(13)2)21-18(23)11-25-20(24)17-12-26-19(22-17)15-8-4-3-5-9-15/h3-5,8-9,12-14,16H,6-7,10-11H2,1-2H3,(H,21,23)/t13-,14+,16+/m0/s1.
What are the key properties of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate?
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate has a molecular weight of 372.49 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 11925615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).