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

C13H22ClN3O3S — CID 120905080

IUPACethyl 2-[(2-amino-1,3-thiazol-5-yl)methylamino]-2-(oxan-3-yl)acetate;hydrochloride
SMILESCCOC(=O)C(NCc1cnc(N)s1)C1CCCOC1.Cl
InChIInChI=1S/C13H21N3O3S.ClH/c1-2-19-12(17)11(9-4-3-5-18-8-9)15-6-10-7-16-13(14)20-10;/h7,9,11,15H,2-6,8H2,1H3,(H2,14,16);1H
InChIKeyFWXYERFWIAKCDI-UHFFFAOYSA-N
MW335.86 g/mol
LogP1.60
Rot. Bonds6

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

ethyl 2-[(2-amino-1,3-thiazol-5-yl)methylamino]-2-(oxan-3-yl)acetate;hydrochloride (PubChem CID 120905080) has the molecular formula C13H22ClN3O3S and a molecular weight of 335.86 g/mol. Its IUPAC name is ethyl 2-[(2-amino-1,3-thiazol-5-yl)methylamino]-2-(oxan-3-yl)acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[(2-amino-1,3-thiazol-5-yl)methylamino]-2-(oxan-3-yl)acetate;hydrochloride
PubChem CID120905080
Molecular FormulaC13H22ClN3O3S
Molecular Weight335.86 g/mol
Exact Mass335.11
IUPAC Nameethyl 2-[(2-amino-1,3-thiazol-5-yl)methylamino]-2-(oxan-3-yl)acetate;hydrochloride
SMILESCCOC(=O)C(NCc1cnc(N)s1)C1CCCOC1.Cl
InChIInChI=1S/C13H21N3O3S.ClH/c1-2-19-12(17)11(9-4-3-5-18-8-9)15-6-10-7-16-13(14)20-10;/h7,9,11,15H,2-6,8H2,1H3,(H2,14,16);1H
InChIKeyFWXYERFWIAKCDI-UHFFFAOYSA-N
XLogP1.60
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.86
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-amino-1,3-thiazol-5-yl)methylamino]-2-(oxan-3-yl)acetate;hydrochloride?
The IUPAC name of ethyl 2-[(2-amino-1,3-thiazol-5-yl)methylamino]-2-(oxan-3-yl)acetate;hydrochloride (CID 120905080) is ethyl 2-[(2-amino-1,3-thiazol-5-yl)methylamino]-2-(oxan-3-yl)acetate;hydrochloride.
What is the SMILES notation for ethyl 2-[(2-amino-1,3-thiazol-5-yl)methylamino]-2-(oxan-3-yl)acetate;hydrochloride?
The canonical SMILES for ethyl 2-[(2-amino-1,3-thiazol-5-yl)methylamino]-2-(oxan-3-yl)acetate;hydrochloride is CCOC(=O)C(NCc1cnc(N)s1)C1CCCOC1.Cl.
What is the InChIKey of ethyl 2-[(2-amino-1,3-thiazol-5-yl)methylamino]-2-(oxan-3-yl)acetate;hydrochloride?
The InChIKey is FWXYERFWIAKCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S.ClH/c1-2-19-12(17)11(9-4-3-5-18-8-9)15-6-10-7-16-13(14)20-10;/h7,9,11,15H,2-6,8H2,1H3,(H2,14,16);1H.
What are the key properties of ethyl 2-[(2-amino-1,3-thiazol-5-yl)methylamino]-2-(oxan-3-yl)acetate;hydrochloride?
ethyl 2-[(2-amino-1,3-thiazol-5-yl)methylamino]-2-(oxan-3-yl)acetate;hydrochloride has a molecular weight of 335.86 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-amino-1,3-thiazol-5-yl)methylamino]-2-(oxan-3-yl)acetate;hydrochloride is sourced from PubChem (CID 120905080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).