ethyl 2-[3-methyl-2-oxo-4-[2-(1H-pyrazol-4-yl)-1,3-thiazol-5-yl]butyl]cyclohexene-1-carboxylate

C20H25N3O3S — CID 162271193

IUPACethyl 2-[3-methyl-2-oxo-4-[2-(1H-pyrazol-4-yl)-1,3-thiazol-5-yl]butyl]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(CC(=O)C(C)Cc2cnc(-c3cn[nH]c3)s2)CCCC1
InChIInChI=1S/C20H25N3O3S/c1-3-26-20(25)17-7-5-4-6-14(17)9-18(24)13(2)8-16-12-21-19(27-16)15-10-22-23-11-15/h10-13H,3-9H2,1-2H3,(H,22,23)
InChIKeyQRERLOLZLHWXFN-UHFFFAOYSA-N
MW387.51 g/mol
LogP4.10
Rot. Bonds8

About ethyl 2-[3-methyl-2-oxo-4-[2-(1H-pyrazol-4-yl)-1,3-thiazol-5-yl]butyl]cyclohexene-1-carboxylate

ethyl 2-[3-methyl-2-oxo-4-[2-(1H-pyrazol-4-yl)-1,3-thiazol-5-yl]butyl]cyclohexene-1-carboxylate (PubChem CID 162271193) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is ethyl 2-[3-methyl-2-oxo-4-[2-(1H-pyrazol-4-yl)-1,3-thiazol-5-yl]butyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-methyl-2-oxo-4-[2-(1H-pyrazol-4-yl)-1,3-thiazol-5-yl]butyl]cyclohexene-1-carboxylate
PubChem CID162271193
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Nameethyl 2-[3-methyl-2-oxo-4-[2-(1H-pyrazol-4-yl)-1,3-thiazol-5-yl]butyl]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(CC(=O)C(C)Cc2cnc(-c3cn[nH]c3)s2)CCCC1
InChIInChI=1S/C20H25N3O3S/c1-3-26-20(25)17-7-5-4-6-14(17)9-18(24)13(2)8-16-12-21-19(27-16)15-10-22-23-11-15/h10-13H,3-9H2,1-2H3,(H,22,23)
InChIKeyQRERLOLZLHWXFN-UHFFFAOYSA-N
XLogP4.10
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[3-methyl-2-oxo-4-[2-(1H-pyrazol-4-yl)-1,3-thiazol-5-yl]butyl]cyclohexene-1-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

1-[2-(1H-pyrazol-4-yl)-1,3-thiazol-5-yl]ethanamine
CID 130573356
ethyl 4-(1H-pyrazol-4-yl)benzoate
CID 121435985
ethyl 5-(1H-pyrazol-4-yl)-1,3,4-oxadiazole-2-carboxylate
CID 136924736
ethyl 2-[3-cyano-2-(2-methylpropyl)-1H-indol-5-yl]-1,3-thiazole-5-carboxylate
CID 91155266
1-[2-(4-methylphenyl)-1,3-thiazol-5-yl]propan-2-ol
CID 115091903
(2-phenyl-1,3-thiazol-5-yl)methyl 5-(methoxymethyl)furan-2-carboxylate
CID 78827542
methyl 2-(2-ethoxy-2-oxoethyl)cyclohexene-1-carboxylate
CID 24869697
ethyl 2-phenylcyclohexene-1-carboxylate
CID 15667923
ethyl 2-[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetate
CID 25247878
ethyl 1H-pyrazole-4-carboxylate;molecular hydrogen
CID 164534260
ethyl 1-methyl-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 171835145
ethyl 5-(2-aminopropyl)pyridine-2-carboxylate
CID 15067117

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-methyl-2-oxo-4-[2-(1H-pyrazol-4-yl)-1,3-thiazol-5-yl]butyl]cyclohexene-1-carboxylate?
The IUPAC name of ethyl 2-[3-methyl-2-oxo-4-[2-(1H-pyrazol-4-yl)-1,3-thiazol-5-yl]butyl]cyclohexene-1-carboxylate (CID 162271193) is ethyl 2-[3-methyl-2-oxo-4-[2-(1H-pyrazol-4-yl)-1,3-thiazol-5-yl]butyl]cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 2-[3-methyl-2-oxo-4-[2-(1H-pyrazol-4-yl)-1,3-thiazol-5-yl]butyl]cyclohexene-1-carboxylate?
The canonical SMILES for ethyl 2-[3-methyl-2-oxo-4-[2-(1H-pyrazol-4-yl)-1,3-thiazol-5-yl]butyl]cyclohexene-1-carboxylate is CCOC(=O)C1=C(CC(=O)C(C)Cc2cnc(-c3cn[nH]c3)s2)CCCC1.
What is the InChIKey of ethyl 2-[3-methyl-2-oxo-4-[2-(1H-pyrazol-4-yl)-1,3-thiazol-5-yl]butyl]cyclohexene-1-carboxylate?
The InChIKey is QRERLOLZLHWXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-3-26-20(25)17-7-5-4-6-14(17)9-18(24)13(2)8-16-12-21-19(27-16)15-10-22-23-11-15/h10-13H,3-9H2,1-2H3,(H,22,23).
What are the key properties of ethyl 2-[3-methyl-2-oxo-4-[2-(1H-pyrazol-4-yl)-1,3-thiazol-5-yl]butyl]cyclohexene-1-carboxylate?
ethyl 2-[3-methyl-2-oxo-4-[2-(1H-pyrazol-4-yl)-1,3-thiazol-5-yl]butyl]cyclohexene-1-carboxylate has a molecular weight of 387.51 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-methyl-2-oxo-4-[2-(1H-pyrazol-4-yl)-1,3-thiazol-5-yl]butyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 162271193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).