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

C12H22ClN3O2S — CID 120898778

IUPACethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl-(2-methylpropyl)amino]acetate;hydrochloride
SMILESCCOC(=O)CN(Cc1cnc(N)s1)CC(C)C.Cl
InChIInChI=1S/C12H21N3O2S.ClH/c1-4-17-11(16)8-15(6-9(2)3)7-10-5-14-12(13)18-10;/h5,9H,4,6-8H2,1-3H3,(H2,13,14);1H
InChIKeyPPEDZIOPWSGVFH-UHFFFAOYSA-N
MW307.85 g/mol
LogP2.17
Rot. Bonds7

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

ethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl-(2-methylpropyl)amino]acetate;hydrochloride (PubChem CID 120898778) has the molecular formula C12H22ClN3O2S and a molecular weight of 307.85 g/mol. Its IUPAC name is ethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl-(2-methylpropyl)amino]acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl-(2-methylpropyl)amino]acetate;hydrochloride
PubChem CID120898778
Molecular FormulaC12H22ClN3O2S
Molecular Weight307.85 g/mol
Exact Mass307.11
IUPAC Nameethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl-(2-methylpropyl)amino]acetate;hydrochloride
SMILESCCOC(=O)CN(Cc1cnc(N)s1)CC(C)C.Cl
InChIInChI=1S/C12H21N3O2S.ClH/c1-4-17-11(16)8-15(6-9(2)3)7-10-5-14-12(13)18-10;/h5,9H,4,6-8H2,1-3H3,(H2,13,14);1H
InChIKeyPPEDZIOPWSGVFH-UHFFFAOYSA-N
XLogP2.17
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.85
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl-(2-methylpropyl)amino]acetate;hydrochloride?
The IUPAC name of ethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl-(2-methylpropyl)amino]acetate;hydrochloride (CID 120898778) is ethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl-(2-methylpropyl)amino]acetate;hydrochloride.
What is the SMILES notation for ethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl-(2-methylpropyl)amino]acetate;hydrochloride?
The canonical SMILES for ethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl-(2-methylpropyl)amino]acetate;hydrochloride is CCOC(=O)CN(Cc1cnc(N)s1)CC(C)C.Cl.
What is the InChIKey of ethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl-(2-methylpropyl)amino]acetate;hydrochloride?
The InChIKey is PPEDZIOPWSGVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S.ClH/c1-4-17-11(16)8-15(6-9(2)3)7-10-5-14-12(13)18-10;/h5,9H,4,6-8H2,1-3H3,(H2,13,14);1H.
What are the key properties of ethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl-(2-methylpropyl)amino]acetate;hydrochloride?
ethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl-(2-methylpropyl)amino]acetate;hydrochloride has a molecular weight of 307.85 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl-(2-methylpropyl)amino]acetate;hydrochloride is sourced from PubChem (CID 120898778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).