ethyl 2-[[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]methyl]-3-phenylpropanoate;hydrochloride

C17H22ClN3O3S — CID 119755403

IUPACethyl 2-[[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]methyl]-3-phenylpropanoate;hydrochloride
SMILESCCOC(=O)C(CNC(=O)c1csc(CN)n1)Cc1ccccc1.Cl
InChIInChI=1S/C17H21N3O3S.ClH/c1-2-23-17(22)13(8-12-6-4-3-5-7-12)10-19-16(21)14-11-24-15(9-18)20-14;/h3-7,11,13H,2,8-10,18H2,1H3,(H,19,21);1H
InChIKeyQEVMNCGSNDKKAC-UHFFFAOYSA-N
MW383.90 g/mol
LogP2.18
Rot. Bonds8

About ethyl 2-[[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]methyl]-3-phenylpropanoate;hydrochloride

ethyl 2-[[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]methyl]-3-phenylpropanoate;hydrochloride (PubChem CID 119755403) has the molecular formula C17H22ClN3O3S and a molecular weight of 383.90 g/mol. Its IUPAC name is ethyl 2-[[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]methyl]-3-phenylpropanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]methyl]-3-phenylpropanoate;hydrochloride
PubChem CID119755403
Molecular FormulaC17H22ClN3O3S
Molecular Weight383.90 g/mol
Exact Mass383.11
IUPAC Nameethyl 2-[[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]methyl]-3-phenylpropanoate;hydrochloride
SMILESCCOC(=O)C(CNC(=O)c1csc(CN)n1)Cc1ccccc1.Cl
InChIInChI=1S/C17H21N3O3S.ClH/c1-2-23-17(22)13(8-12-6-4-3-5-7-12)10-19-16(21)14-11-24-15(9-18)20-14;/h3-7,11,13H,2,8-10,18H2,1H3,(H,19,21);1H
InChIKeyQEVMNCGSNDKKAC-UHFFFAOYSA-N
XLogP2.18
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.90
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(aminomethyl)-N-(2-methoxy-2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 119703923
2-(aminomethyl)-N-(2-ethoxypropyl)-1,3-thiazole-4-carboxamide
CID 115739469
(2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid
CID 104901991
2-(aminomethyl)-N-(2-hydroxy-3-methylpentyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119784039
2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid
CID 66378440
2-(aminomethyl)-N-[3-[benzyl(methyl)amino]butyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119899248
2-(aminomethyl)-N-[3-[benzyl(methyl)amino]propyl]-1,3-thiazole-4-carboxamide
CID 119835673
ethyl (2S)-2-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-3-phenylpropanoate
CID 94800392
2-(aminomethyl)-N-(5-phenylpentyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119772378
2-(aminomethyl)-N-[2-(4-methylphenyl)propyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119795780
2-(aminomethyl)-N-(2,3-dimethylbutyl)-1,3-thiazole-4-carboxamide
CID 66380048
2-(aminomethyl)-N-(1,1,1-trifluoro-3-phenylpropan-2-yl)-1,3-thiazole-4-carboxamide
CID 119801851

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]methyl]-3-phenylpropanoate;hydrochloride?
The IUPAC name of ethyl 2-[[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]methyl]-3-phenylpropanoate;hydrochloride (CID 119755403) is ethyl 2-[[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]methyl]-3-phenylpropanoate;hydrochloride.
What is the SMILES notation for ethyl 2-[[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]methyl]-3-phenylpropanoate;hydrochloride?
The canonical SMILES for ethyl 2-[[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]methyl]-3-phenylpropanoate;hydrochloride is CCOC(=O)C(CNC(=O)c1csc(CN)n1)Cc1ccccc1.Cl.
What is the InChIKey of ethyl 2-[[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]methyl]-3-phenylpropanoate;hydrochloride?
The InChIKey is QEVMNCGSNDKKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S.ClH/c1-2-23-17(22)13(8-12-6-4-3-5-7-12)10-19-16(21)14-11-24-15(9-18)20-14;/h3-7,11,13H,2,8-10,18H2,1H3,(H,19,21);1H.
What are the key properties of ethyl 2-[[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]methyl]-3-phenylpropanoate;hydrochloride?
ethyl 2-[[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]methyl]-3-phenylpropanoate;hydrochloride has a molecular weight of 383.90 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]methyl]-3-phenylpropanoate;hydrochloride is sourced from PubChem (CID 119755403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).