[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate

C20H22ClN3O4S — CID 46827207

IUPAC[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
SMILESCC1CCCCC1NC(=O)NC(=O)COC(=O)c1csc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C20H22ClN3O4S/c1-12-5-2-3-8-15(12)23-20(27)24-17(25)10-28-19(26)16-11-29-18(22-16)13-6-4-7-14(21)9-13/h4,6-7,9,11-12,15H,2-3,5,8,10H2,1H3,(H2,23,24,25,27)
InChIKeyGBUWAOGSNYAGEA-UHFFFAOYSA-N
MW435.93 g/mol
LogP4.02
Rot. Bonds5

About [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate

[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate (PubChem CID 46827207) has the molecular formula C20H22ClN3O4S and a molecular weight of 435.93 g/mol. Its IUPAC name is [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
PubChem CID46827207
Molecular FormulaC20H22ClN3O4S
Molecular Weight435.93 g/mol
Exact Mass435.10
IUPAC Name[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
SMILESCC1CCCCC1NC(=O)NC(=O)COC(=O)c1csc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C20H22ClN3O4S/c1-12-5-2-3-8-15(12)23-20(27)24-17(25)10-28-19(26)16-11-29-18(22-16)13-6-4-7-14(21)9-13/h4,6-7,9,11-12,15H,2-3,5,8,10H2,1H3,(H2,23,24,25,27)
InChIKeyGBUWAOGSNYAGEA-UHFFFAOYSA-N
XLogP4.02
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 7736619
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 11925615
2-(3-chlorophenoxy)-N-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]acetamide
CID 7818980
[2-(butan-2-ylamino)-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 46827348
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8604275
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9135419
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 11936923
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-chlorobenzoate
CID 2503845
[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 7867736
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 27789146
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] naphthalene-1-carboxylate
CID 8707372
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] naphthalene-2-carboxylate
CID 7980769

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate (CID 46827207) is [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate is CC1CCCCC1NC(=O)NC(=O)COC(=O)c1csc(-c2cccc(Cl)c2)n1.
What is the InChIKey of [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is GBUWAOGSNYAGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4S/c1-12-5-2-3-8-15(12)23-20(27)24-17(25)10-28-19(26)16-11-29-18(22-16)13-6-4-7-14(21)9-13/h4,6-7,9,11-12,15H,2-3,5,8,10H2,1H3,(H2,23,24,25,27).
What are the key properties of [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate?
[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 435.93 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 46827207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).