methyl 2-(4-aminoazepan-1-yl)-1,3-thiazole-5-carboxylate;hydrochloride

C11H18ClN3O2S — CID 25179066

IUPACmethyl 2-(4-aminoazepan-1-yl)-1,3-thiazole-5-carboxylate;hydrochloride
SMILESCOC(=O)c1cnc(N2CCCC(N)CC2)s1.Cl
InChIInChI=1S/C11H17N3O2S.ClH/c1-16-10(15)9-7-13-11(17-9)14-5-2-3-8(12)4-6-14;/h7-8H,2-6,12H2,1H3;1H
InChIKeyOPVOEEVUIYKVPU-UHFFFAOYSA-N
MW291.80 g/mol
LogP1.67
Rot. Bonds2

About methyl 2-(4-aminoazepan-1-yl)-1,3-thiazole-5-carboxylate;hydrochloride

methyl 2-(4-aminoazepan-1-yl)-1,3-thiazole-5-carboxylate;hydrochloride (PubChem CID 25179066) has the molecular formula C11H18ClN3O2S and a molecular weight of 291.80 g/mol. Its IUPAC name is methyl 2-(4-aminoazepan-1-yl)-1,3-thiazole-5-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-(4-aminoazepan-1-yl)-1,3-thiazole-5-carboxylate;hydrochloride
PubChem CID25179066
Molecular FormulaC11H18ClN3O2S
Molecular Weight291.80 g/mol
Exact Mass291.08
IUPAC Namemethyl 2-(4-aminoazepan-1-yl)-1,3-thiazole-5-carboxylate;hydrochloride
SMILESCOC(=O)c1cnc(N2CCCC(N)CC2)s1.Cl
InChIInChI=1S/C11H17N3O2S.ClH/c1-16-10(15)9-7-13-11(17-9)14-5-2-3-8(12)4-6-14;/h7-8H,2-6,12H2,1H3;1H
InChIKeyOPVOEEVUIYKVPU-UHFFFAOYSA-N
XLogP1.67
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.80
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-(4-aminoazepan-1-yl)-1,3-thiazole-5-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 2-(4-aminoazepan-1-yl)-1,3-thiazole-5-carboxylate;hydrochloride?
The IUPAC name of methyl 2-(4-aminoazepan-1-yl)-1,3-thiazole-5-carboxylate;hydrochloride (CID 25179066) is methyl 2-(4-aminoazepan-1-yl)-1,3-thiazole-5-carboxylate;hydrochloride.
What is the SMILES notation for methyl 2-(4-aminoazepan-1-yl)-1,3-thiazole-5-carboxylate;hydrochloride?
The canonical SMILES for methyl 2-(4-aminoazepan-1-yl)-1,3-thiazole-5-carboxylate;hydrochloride is COC(=O)c1cnc(N2CCCC(N)CC2)s1.Cl.
What is the InChIKey of methyl 2-(4-aminoazepan-1-yl)-1,3-thiazole-5-carboxylate;hydrochloride?
The InChIKey is OPVOEEVUIYKVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S.ClH/c1-16-10(15)9-7-13-11(17-9)14-5-2-3-8(12)4-6-14;/h7-8H,2-6,12H2,1H3;1H.
What are the key properties of methyl 2-(4-aminoazepan-1-yl)-1,3-thiazole-5-carboxylate;hydrochloride?
methyl 2-(4-aminoazepan-1-yl)-1,3-thiazole-5-carboxylate;hydrochloride has a molecular weight of 291.80 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-aminoazepan-1-yl)-1,3-thiazole-5-carboxylate;hydrochloride is sourced from PubChem (CID 25179066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).