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

C11H18ClN3O2S — CID 120902031

IUPACmethyl 2-[1-[(2-amino-1,3-thiazol-5-yl)methylamino]cyclobutyl]acetate;hydrochloride
SMILESCOC(=O)CC1(NCc2cnc(N)s2)CCC1.Cl
InChIInChI=1S/C11H17N3O2S.ClH/c1-16-9(15)5-11(3-2-4-11)14-7-8-6-13-10(12)17-8;/h6,14H,2-5,7H2,1H3,(H2,12,13);1H
InChIKeyPAXVLJZJCQBOIZ-UHFFFAOYSA-N
MW291.80 g/mol
LogP1.72
Rot. Bonds5

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

methyl 2-[1-[(2-amino-1,3-thiazol-5-yl)methylamino]cyclobutyl]acetate;hydrochloride (PubChem CID 120902031) has the molecular formula C11H18ClN3O2S and a molecular weight of 291.80 g/mol. Its IUPAC name is methyl 2-[1-[(2-amino-1,3-thiazol-5-yl)methylamino]cyclobutyl]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[1-[(2-amino-1,3-thiazol-5-yl)methylamino]cyclobutyl]acetate;hydrochloride
PubChem CID120902031
Molecular FormulaC11H18ClN3O2S
Molecular Weight291.80 g/mol
Exact Mass291.08
IUPAC Namemethyl 2-[1-[(2-amino-1,3-thiazol-5-yl)methylamino]cyclobutyl]acetate;hydrochloride
SMILESCOC(=O)CC1(NCc2cnc(N)s2)CCC1.Cl
InChIInChI=1S/C11H17N3O2S.ClH/c1-16-9(15)5-11(3-2-4-11)14-7-8-6-13-10(12)17-8;/h6,14H,2-5,7H2,1H3,(H2,12,13);1H
InChIKeyPAXVLJZJCQBOIZ-UHFFFAOYSA-N
XLogP1.72
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.80
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(2-amino-1,3-thiazol-5-yl)methylamino]cyclobutyl]acetate;hydrochloride?
The IUPAC name of methyl 2-[1-[(2-amino-1,3-thiazol-5-yl)methylamino]cyclobutyl]acetate;hydrochloride (CID 120902031) is methyl 2-[1-[(2-amino-1,3-thiazol-5-yl)methylamino]cyclobutyl]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[1-[(2-amino-1,3-thiazol-5-yl)methylamino]cyclobutyl]acetate;hydrochloride?
The canonical SMILES for methyl 2-[1-[(2-amino-1,3-thiazol-5-yl)methylamino]cyclobutyl]acetate;hydrochloride is COC(=O)CC1(NCc2cnc(N)s2)CCC1.Cl.
What is the InChIKey of methyl 2-[1-[(2-amino-1,3-thiazol-5-yl)methylamino]cyclobutyl]acetate;hydrochloride?
The InChIKey is PAXVLJZJCQBOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S.ClH/c1-16-9(15)5-11(3-2-4-11)14-7-8-6-13-10(12)17-8;/h6,14H,2-5,7H2,1H3,(H2,12,13);1H.
What are the key properties of methyl 2-[1-[(2-amino-1,3-thiazol-5-yl)methylamino]cyclobutyl]acetate;hydrochloride?
methyl 2-[1-[(2-amino-1,3-thiazol-5-yl)methylamino]cyclobutyl]acetate;hydrochloride has a molecular weight of 291.80 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(2-amino-1,3-thiazol-5-yl)methylamino]cyclobutyl]acetate;hydrochloride is sourced from PubChem (CID 120902031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).