[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate

C17H22N4O3S — CID 55994834

IUPAC[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
SMILESCC1CCC(NC(=O)COC(=O)c2csc(-c3cnn(C)c3)n2)CC1
InChIInChI=1S/C17H22N4O3S/c1-11-3-5-13(6-4-11)19-15(22)9-24-17(23)14-10-25-16(20-14)12-7-18-21(2)8-12/h7-8,10-11,13H,3-6,9H2,1-2H3,(H,19,22)
InChIKeyXHIGTUJFHJCDAV-UHFFFAOYSA-N
MW362.46 g/mol
LogP2.40
Rot. Bonds5

About [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate

[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate (PubChem CID 55994834) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
PubChem CID55994834
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
SMILESCC1CCC(NC(=O)COC(=O)c2csc(-c3cnn(C)c3)n2)CC1
InChIInChI=1S/C17H22N4O3S/c1-11-3-5-13(6-4-11)19-15(22)9-24-17(23)14-10-25-16(20-14)12-7-18-21(2)8-12/h7-8,10-11,13H,3-6,9H2,1-2H3,(H,19,22)
InChIKeyXHIGTUJFHJCDAV-UHFFFAOYSA-N
XLogP2.40
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate (CID 55994834) is [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate is CC1CCC(NC(=O)COC(=O)c2csc(-c3cnn(C)c3)n2)CC1.
What is the InChIKey of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is XHIGTUJFHJCDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-11-3-5-13(6-4-11)19-15(22)9-24-17(23)14-10-25-16(20-14)12-7-18-21(2)8-12/h7-8,10-11,13H,3-6,9H2,1-2H3,(H,19,22).
What are the key properties of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate?
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 362.46 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 55994834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).