ethyl 2-[[(2-amino-2-phenylpropanoyl)amino]methyl]-1,3-thiazole-4-carboxylate;dihydrochloride

C16H21Cl2N3O3S — CID 120596964

IUPACethyl 2-[[(2-amino-2-phenylpropanoyl)amino]methyl]-1,3-thiazole-4-carboxylate;dihydrochloride
SMILESCCOC(=O)c1csc(CNC(=O)C(C)(N)c2ccccc2)n1.Cl.Cl
InChIInChI=1S/C16H19N3O3S.2ClH/c1-3-22-14(20)12-10-23-13(19-12)9-18-15(21)16(2,17)11-7-5-4-6-8-11;;/h4-8,10H,3,9,17H2,1-2H3,(H,18,21);2*1H
InChIKeyFKWRFNQTHMLPPB-UHFFFAOYSA-N
MW406.34 g/mol
LogP2.65
Rot. Bonds6

About ethyl 2-[[(2-amino-2-phenylpropanoyl)amino]methyl]-1,3-thiazole-4-carboxylate;dihydrochloride

ethyl 2-[[(2-amino-2-phenylpropanoyl)amino]methyl]-1,3-thiazole-4-carboxylate;dihydrochloride (PubChem CID 120596964) has the molecular formula C16H21Cl2N3O3S and a molecular weight of 406.34 g/mol. Its IUPAC name is ethyl 2-[[(2-amino-2-phenylpropanoyl)amino]methyl]-1,3-thiazole-4-carboxylate;dihydrochloride.

Molecular Properties

Compound Nameethyl 2-[[(2-amino-2-phenylpropanoyl)amino]methyl]-1,3-thiazole-4-carboxylate;dihydrochloride
PubChem CID120596964
Molecular FormulaC16H21Cl2N3O3S
Molecular Weight406.34 g/mol
Exact Mass405.07
IUPAC Nameethyl 2-[[(2-amino-2-phenylpropanoyl)amino]methyl]-1,3-thiazole-4-carboxylate;dihydrochloride
SMILESCCOC(=O)c1csc(CNC(=O)C(C)(N)c2ccccc2)n1.Cl.Cl
InChIInChI=1S/C16H19N3O3S.2ClH/c1-3-22-14(20)12-10-23-13(19-12)9-18-15(21)16(2,17)11-7-5-4-6-8-11;;/h4-8,10H,3,9,17H2,1-2H3,(H,18,21);2*1H
InChIKeyFKWRFNQTHMLPPB-UHFFFAOYSA-N
XLogP2.65
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.34
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(2-amino-2-phenylpropanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380511
ethyl 2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate;dihydrochloride
CID 119887590
ethyl 2-[[(2-methylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 19864880
ethyl 2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazole-4-carboxylate
CID 99816625
ethyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate;hydrochloride
CID 71697793
ethyl 2-(phenylmethoxymethyl)-1,3-thiazole-4-carboxylate
CID 137320111
2-[[(2-amino-2-methylpropanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379345
2-amino-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-phenylpropanamide;dihydrochloride
CID 120597144
ethyl 2-[[(1-aminocyclohexanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 119887611
ethyl 2-anilino-1,3-thiazole-4-carboxylate
CID 15053537
2-amino-N-[(4-methoxyphenyl)methyl]-2-phenylpropanamide
CID 62489084
2-amino-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-phenylpropanamide;dihydrochloride
CID 120595863

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2-amino-2-phenylpropanoyl)amino]methyl]-1,3-thiazole-4-carboxylate;dihydrochloride?
The IUPAC name of ethyl 2-[[(2-amino-2-phenylpropanoyl)amino]methyl]-1,3-thiazole-4-carboxylate;dihydrochloride (CID 120596964) is ethyl 2-[[(2-amino-2-phenylpropanoyl)amino]methyl]-1,3-thiazole-4-carboxylate;dihydrochloride.
What is the SMILES notation for ethyl 2-[[(2-amino-2-phenylpropanoyl)amino]methyl]-1,3-thiazole-4-carboxylate;dihydrochloride?
The canonical SMILES for ethyl 2-[[(2-amino-2-phenylpropanoyl)amino]methyl]-1,3-thiazole-4-carboxylate;dihydrochloride is CCOC(=O)c1csc(CNC(=O)C(C)(N)c2ccccc2)n1.Cl.Cl.
What is the InChIKey of ethyl 2-[[(2-amino-2-phenylpropanoyl)amino]methyl]-1,3-thiazole-4-carboxylate;dihydrochloride?
The InChIKey is FKWRFNQTHMLPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S.2ClH/c1-3-22-14(20)12-10-23-13(19-12)9-18-15(21)16(2,17)11-7-5-4-6-8-11;;/h4-8,10H,3,9,17H2,1-2H3,(H,18,21);2*1H.
What are the key properties of ethyl 2-[[(2-amino-2-phenylpropanoyl)amino]methyl]-1,3-thiazole-4-carboxylate;dihydrochloride?
ethyl 2-[[(2-amino-2-phenylpropanoyl)amino]methyl]-1,3-thiazole-4-carboxylate;dihydrochloride has a molecular weight of 406.34 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2-amino-2-phenylpropanoyl)amino]methyl]-1,3-thiazole-4-carboxylate;dihydrochloride is sourced from PubChem (CID 120596964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).