[1-(cyclohexylamino)-1-oxopropan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate

C13H16Cl2N2O3S — CID 3219019

IUPAC[1-(cyclohexylamino)-1-oxopropan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate
SMILESCC(OC(=O)c1nsc(Cl)c1Cl)C(=O)NC1CCCCC1
InChIInChI=1S/C13H16Cl2N2O3S/c1-7(12(18)16-8-5-3-2-4-6-8)20-13(19)10-9(14)11(15)21-17-10/h7-8H,2-6H2,1H3,(H,16,18)
InChIKeyNUYXRDDQVCQKEO-UHFFFAOYSA-N
MW351.26 g/mol
LogP3.44
Rot. Bonds4

About [1-(cyclohexylamino)-1-oxopropan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate

[1-(cyclohexylamino)-1-oxopropan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate (PubChem CID 3219019) has the molecular formula C13H16Cl2N2O3S and a molecular weight of 351.26 g/mol. Its IUPAC name is [1-(cyclohexylamino)-1-oxopropan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate.

Molecular Properties

Compound Name[1-(cyclohexylamino)-1-oxopropan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate
PubChem CID3219019
Molecular FormulaC13H16Cl2N2O3S
Molecular Weight351.26 g/mol
Exact Mass350.03
IUPAC Name[1-(cyclohexylamino)-1-oxopropan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate
SMILESCC(OC(=O)c1nsc(Cl)c1Cl)C(=O)NC1CCCCC1
InChIInChI=1S/C13H16Cl2N2O3S/c1-7(12(18)16-8-5-3-2-4-6-8)20-13(19)10-9(14)11(15)21-17-10/h7-8H,2-6H2,1H3,(H,16,18)
InChIKeyNUYXRDDQVCQKEO-UHFFFAOYSA-N
XLogP3.44
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.26
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(cyclohexylamino)-1-oxopropan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,5-Dichloro-isothiazole-3-carboxylic acid 1-cyclopentylcarbamoyl-3-methyl-butyl ester
CID 3220373
[1-(2-Methylbutan-2-ylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate
CID 3220392
[1-(Tert-butylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate
CID 3273856
4,5-Dichloro-isothiazole-3-carboxylic acid (2-methoxy-ethylcarbamoyl)-methyl ester
CID 652700
4,5-Dichloro-isothiazole-3-carboxylic acid 2-methyl-1-[(tetrahydro-furan-2-ylmethyl)-carbamoyl]-propyl ester
CID 3220371
4,5-Dichloro-isothiazole-3-carboxylic acid cyclopentylcarbamoylmethyl ester
CID 1470359
4,5-Dichloro-isothiazole-3-carboxylic acid cyclohexylcarbamoylmethyl ester
CID 3219068
[1-(2-Methoxyethylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate
CID 3220391
4,5-Dichloro-isothiazole-3-carboxylic acid 1-[(tetrahydro-furan-2-ylmethyl)-carbamoyl]-propyl ester
CID 3220395
4,5-Dichloro-isothiazole-3-carboxylic acid 1-(2-methoxy-ethylcarbamoyl)-ethyl ester
CID 646892
4,5-Dichloro-isothiazole-3-carboxylic acid 1-tert-butylcarbamoyl-ethyl ester
CID 3219070
4,5-Dichloro-isothiazole-3-carboxylic acid 1-cyclohexylcarbamoyl-2-methyl-propyl ester
CID 3220363

Frequently Asked Questions

What is the IUPAC name of [1-(cyclohexylamino)-1-oxopropan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate?
The IUPAC name of [1-(cyclohexylamino)-1-oxopropan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate (CID 3219019) is [1-(cyclohexylamino)-1-oxopropan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate.
What is the SMILES notation for [1-(cyclohexylamino)-1-oxopropan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate?
The canonical SMILES for [1-(cyclohexylamino)-1-oxopropan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate is CC(OC(=O)c1nsc(Cl)c1Cl)C(=O)NC1CCCCC1.
What is the InChIKey of [1-(cyclohexylamino)-1-oxopropan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate?
The InChIKey is NUYXRDDQVCQKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O3S/c1-7(12(18)16-8-5-3-2-4-6-8)20-13(19)10-9(14)11(15)21-17-10/h7-8H,2-6H2,1H3,(H,16,18).
What are the key properties of [1-(cyclohexylamino)-1-oxopropan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate?
[1-(cyclohexylamino)-1-oxopropan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate has a molecular weight of 351.26 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexylamino)-1-oxopropan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate is sourced from PubChem (CID 3219019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).