methyl 1-[(2-amino-1,3-thiazol-5-yl)methyl-methylamino]cyclohexane-1-carboxylate;hydrochloride

C13H22ClN3O2S — CID 120900406

IUPACmethyl 1-[(2-amino-1,3-thiazol-5-yl)methyl-methylamino]cyclohexane-1-carboxylate;hydrochloride
SMILESCOC(=O)C1(N(C)Cc2cnc(N)s2)CCCCC1.Cl
InChIInChI=1S/C13H21N3O2S.ClH/c1-16(9-10-8-15-12(14)19-10)13(11(17)18-2)6-4-3-5-7-13;/h8H,3-7,9H2,1-2H3,(H2,14,15);1H
InChIKeyZYLUFYFZQRHDJM-UHFFFAOYSA-N
MW319.86 g/mol
LogP2.45
Rot. Bonds4

About methyl 1-[(2-amino-1,3-thiazol-5-yl)methyl-methylamino]cyclohexane-1-carboxylate;hydrochloride

methyl 1-[(2-amino-1,3-thiazol-5-yl)methyl-methylamino]cyclohexane-1-carboxylate;hydrochloride (PubChem CID 120900406) has the molecular formula C13H22ClN3O2S and a molecular weight of 319.86 g/mol. Its IUPAC name is methyl 1-[(2-amino-1,3-thiazol-5-yl)methyl-methylamino]cyclohexane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 1-[(2-amino-1,3-thiazol-5-yl)methyl-methylamino]cyclohexane-1-carboxylate;hydrochloride
PubChem CID120900406
Molecular FormulaC13H22ClN3O2S
Molecular Weight319.86 g/mol
Exact Mass319.11
IUPAC Namemethyl 1-[(2-amino-1,3-thiazol-5-yl)methyl-methylamino]cyclohexane-1-carboxylate;hydrochloride
SMILESCOC(=O)C1(N(C)Cc2cnc(N)s2)CCCCC1.Cl
InChIInChI=1S/C13H21N3O2S.ClH/c1-16(9-10-8-15-12(14)19-10)13(11(17)18-2)6-4-3-5-7-13;/h8H,3-7,9H2,1-2H3,(H2,14,15);1H
InChIKeyZYLUFYFZQRHDJM-UHFFFAOYSA-N
XLogP2.45
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.86
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 1-[(2-amino-1,3-thiazol-5-yl)methyl-methylamino]cyclohexane-1-carboxylate;hydrochloride 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 1-[(2-amino-1,3-thiazol-5-yl)methyl-methylamino]cyclohexane-1-carboxylate;hydrochloride?
The IUPAC name of methyl 1-[(2-amino-1,3-thiazol-5-yl)methyl-methylamino]cyclohexane-1-carboxylate;hydrochloride (CID 120900406) is methyl 1-[(2-amino-1,3-thiazol-5-yl)methyl-methylamino]cyclohexane-1-carboxylate;hydrochloride.
What is the SMILES notation for methyl 1-[(2-amino-1,3-thiazol-5-yl)methyl-methylamino]cyclohexane-1-carboxylate;hydrochloride?
The canonical SMILES for methyl 1-[(2-amino-1,3-thiazol-5-yl)methyl-methylamino]cyclohexane-1-carboxylate;hydrochloride is COC(=O)C1(N(C)Cc2cnc(N)s2)CCCCC1.Cl.
What is the InChIKey of methyl 1-[(2-amino-1,3-thiazol-5-yl)methyl-methylamino]cyclohexane-1-carboxylate;hydrochloride?
The InChIKey is ZYLUFYFZQRHDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S.ClH/c1-16(9-10-8-15-12(14)19-10)13(11(17)18-2)6-4-3-5-7-13;/h8H,3-7,9H2,1-2H3,(H2,14,15);1H.
What are the key properties of methyl 1-[(2-amino-1,3-thiazol-5-yl)methyl-methylamino]cyclohexane-1-carboxylate;hydrochloride?
methyl 1-[(2-amino-1,3-thiazol-5-yl)methyl-methylamino]cyclohexane-1-carboxylate;hydrochloride has a molecular weight of 319.86 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2-amino-1,3-thiazol-5-yl)methyl-methylamino]cyclohexane-1-carboxylate;hydrochloride is sourced from PubChem (CID 120900406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).