methyl 4-[1-hydroxy-1-(1,3-thiazol-2-yl)ethyl]-2,2-dimethyl-4-(methylamino)cyclohexane-1-carboxylate

C16H26N2O3S — CID 123544861

IUPACmethyl 4-[1-hydroxy-1-(1,3-thiazol-2-yl)ethyl]-2,2-dimethyl-4-(methylamino)cyclohexane-1-carboxylate
SMILESCNC1(C(C)(O)c2nccs2)CCC(C(=O)OC)C(C)(C)C1
InChIInChI=1S/C16H26N2O3S/c1-14(2)10-16(17-4,7-6-11(14)12(19)21-5)15(3,20)13-18-8-9-22-13/h8-9,11,17,20H,6-7,10H2,1-5H3
InChIKeyXAXMZXVQNOUBSD-UHFFFAOYSA-N
MW326.46 g/mol
LogP2.31
Rot. Bonds4

About methyl 4-[1-hydroxy-1-(1,3-thiazol-2-yl)ethyl]-2,2-dimethyl-4-(methylamino)cyclohexane-1-carboxylate

methyl 4-[1-hydroxy-1-(1,3-thiazol-2-yl)ethyl]-2,2-dimethyl-4-(methylamino)cyclohexane-1-carboxylate (PubChem CID 123544861) has the molecular formula C16H26N2O3S and a molecular weight of 326.46 g/mol. Its IUPAC name is methyl 4-[1-hydroxy-1-(1,3-thiazol-2-yl)ethyl]-2,2-dimethyl-4-(methylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[1-hydroxy-1-(1,3-thiazol-2-yl)ethyl]-2,2-dimethyl-4-(methylamino)cyclohexane-1-carboxylate
PubChem CID123544861
Molecular FormulaC16H26N2O3S
Molecular Weight326.46 g/mol
Exact Mass326.17
IUPAC Namemethyl 4-[1-hydroxy-1-(1,3-thiazol-2-yl)ethyl]-2,2-dimethyl-4-(methylamino)cyclohexane-1-carboxylate
SMILESCNC1(C(C)(O)c2nccs2)CCC(C(=O)OC)C(C)(C)C1
InChIInChI=1S/C16H26N2O3S/c1-14(2)10-16(17-4,7-6-11(14)12(19)21-5)15(3,20)13-18-8-9-22-13/h8-9,11,17,20H,6-7,10H2,1-5H3
InChIKeyXAXMZXVQNOUBSD-UHFFFAOYSA-N
XLogP2.31
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[1-hydroxy-1-(1,3-thiazol-2-yl)ethyl]-2,2-dimethyl-4-(methylamino)cyclohexane-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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-hydroxy-1-(1,3-thiazol-2-yl)ethyl]-2,2-dimethyl-4-(methylamino)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[1-hydroxy-1-(1,3-thiazol-2-yl)ethyl]-2,2-dimethyl-4-(methylamino)cyclohexane-1-carboxylate (CID 123544861) is methyl 4-[1-hydroxy-1-(1,3-thiazol-2-yl)ethyl]-2,2-dimethyl-4-(methylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[1-hydroxy-1-(1,3-thiazol-2-yl)ethyl]-2,2-dimethyl-4-(methylamino)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[1-hydroxy-1-(1,3-thiazol-2-yl)ethyl]-2,2-dimethyl-4-(methylamino)cyclohexane-1-carboxylate is CNC1(C(C)(O)c2nccs2)CCC(C(=O)OC)C(C)(C)C1.
What is the InChIKey of methyl 4-[1-hydroxy-1-(1,3-thiazol-2-yl)ethyl]-2,2-dimethyl-4-(methylamino)cyclohexane-1-carboxylate?
The InChIKey is XAXMZXVQNOUBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3S/c1-14(2)10-16(17-4,7-6-11(14)12(19)21-5)15(3,20)13-18-8-9-22-13/h8-9,11,17,20H,6-7,10H2,1-5H3.
What are the key properties of methyl 4-[1-hydroxy-1-(1,3-thiazol-2-yl)ethyl]-2,2-dimethyl-4-(methylamino)cyclohexane-1-carboxylate?
methyl 4-[1-hydroxy-1-(1,3-thiazol-2-yl)ethyl]-2,2-dimethyl-4-(methylamino)cyclohexane-1-carboxylate has a molecular weight of 326.46 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-hydroxy-1-(1,3-thiazol-2-yl)ethyl]-2,2-dimethyl-4-(methylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 123544861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).