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

C15H20Cl2N2O3S — CID 3220363

IUPAC[1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate
SMILESCC(C)C(OC(=O)c1nsc(Cl)c1Cl)C(=O)NC1CCCCC1
InChIInChI=1S/C15H20Cl2N2O3S/c1-8(2)12(14(20)18-9-6-4-3-5-7-9)22-15(21)11-10(16)13(17)23-19-11/h8-9,12H,3-7H2,1-2H3,(H,18,20)
InChIKeyPMPFVFAVUHMQAY-UHFFFAOYSA-N
MW379.31 g/mol
LogP4.08
Rot. Bonds5

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

[1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate (PubChem CID 3220363) has the molecular formula C15H20Cl2N2O3S and a molecular weight of 379.31 g/mol. Its IUPAC name is [1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate.

Molecular Properties

Compound Name[1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate
PubChem CID3220363
Molecular FormulaC15H20Cl2N2O3S
Molecular Weight379.31 g/mol
Exact Mass378.06
IUPAC Name[1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate
SMILESCC(C)C(OC(=O)c1nsc(Cl)c1Cl)C(=O)NC1CCCCC1
InChIInChI=1S/C15H20Cl2N2O3S/c1-8(2)12(14(20)18-9-6-4-3-5-7-9)22-15(21)11-10(16)13(17)23-19-11/h8-9,12H,3-7H2,1-2H3,(H,18,20)
InChIKeyPMPFVFAVUHMQAY-UHFFFAOYSA-N
XLogP4.08
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.31
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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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 1-cyclohexylcarbamoyl-ethyl ester
CID 3219019
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

Frequently Asked Questions

What is the IUPAC name of [1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate?
The IUPAC name of [1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate (CID 3220363) is [1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate.
What is the SMILES notation for [1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate?
The canonical SMILES for [1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate is CC(C)C(OC(=O)c1nsc(Cl)c1Cl)C(=O)NC1CCCCC1.
What is the InChIKey of [1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate?
The InChIKey is PMPFVFAVUHMQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2N2O3S/c1-8(2)12(14(20)18-9-6-4-3-5-7-9)22-15(21)11-10(16)13(17)23-19-11/h8-9,12H,3-7H2,1-2H3,(H,18,20).
What are the key properties of [1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate?
[1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate has a molecular weight of 379.31 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate is sourced from PubChem (CID 3220363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).