ethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]cyclohexane-1-carboxylate

C14H22N2O2S — CID 54868625

IUPACethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(NCc2cnc(C)s2)CC1
InChIInChI=1S/C14H22N2O2S/c1-3-18-14(17)11-4-6-12(7-5-11)16-9-13-8-15-10(2)19-13/h8,11-12,16H,3-7,9H2,1-2H3
InChIKeyBRFJIPNCJDCBDD-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.66
Rot. Bonds5

About ethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]cyclohexane-1-carboxylate

ethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]cyclohexane-1-carboxylate (PubChem CID 54868625) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is ethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]cyclohexane-1-carboxylate
PubChem CID54868625
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Nameethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(NCc2cnc(C)s2)CC1
InChIInChI=1S/C14H22N2O2S/c1-3-18-14(17)11-4-6-12(7-5-11)16-9-13-8-15-10(2)19-13/h8,11-12,16H,3-7,9H2,1-2H3
InChIKeyBRFJIPNCJDCBDD-UHFFFAOYSA-N
XLogP2.66
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[(2-methyl-1,3-thiazol-5-yl)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 ethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]cyclohexane-1-carboxylate (CID 54868625) is ethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(NCc2cnc(C)s2)CC1.
What is the InChIKey of ethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]cyclohexane-1-carboxylate?
The InChIKey is BRFJIPNCJDCBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-3-18-14(17)11-4-6-12(7-5-11)16-9-13-8-15-10(2)19-13/h8,11-12,16H,3-7,9H2,1-2H3.
What are the key properties of ethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]cyclohexane-1-carboxylate?
ethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]cyclohexane-1-carboxylate has a molecular weight of 282.41 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 54868625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).