methyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-bromophenyl)propanoate

C15H16BrN3O3S — CID 119750803

IUPACmethyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-bromophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)c1csc(CN)n1)c1cccc(Br)c1
InChIInChI=1S/C15H16BrN3O3S/c1-22-14(20)6-11(9-3-2-4-10(16)5-9)19-15(21)12-8-23-13(7-17)18-12/h2-5,8,11H,6-7,17H2,1H3,(H,19,21)
InChIKeyFGZHIEZQBTYVGR-UHFFFAOYSA-N
MW398.28 g/mol
LogP2.40
Rot. Bonds6

About methyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-bromophenyl)propanoate

methyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-bromophenyl)propanoate (PubChem CID 119750803) has the molecular formula C15H16BrN3O3S and a molecular weight of 398.28 g/mol. Its IUPAC name is methyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-bromophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-bromophenyl)propanoate
PubChem CID119750803
Molecular FormulaC15H16BrN3O3S
Molecular Weight398.28 g/mol
Exact Mass397.01
IUPAC Namemethyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-bromophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)c1csc(CN)n1)c1cccc(Br)c1
InChIInChI=1S/C15H16BrN3O3S/c1-22-14(20)6-11(9-3-2-4-10(16)5-9)19-15(21)12-8-23-13(7-17)18-12/h2-5,8,11H,6-7,17H2,1H3,(H,19,21)
InChIKeyFGZHIEZQBTYVGR-UHFFFAOYSA-N
XLogP2.40
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-bromophenyl)propanoate with MolForge

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Related Compounds

propan-2-yl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoate
CID 119695273
methyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]butanoate;hydrochloride
CID 119695198
methyl 3-(3-aminobutanoylamino)-3-(3-bromophenyl)propanoate;hydrochloride
CID 119750804
ethyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoate
CID 119818340
methyl 3-[(2-amino-3-methoxypropanoyl)amino]-3-(3-bromophenyl)propanoate
CID 120987190
2-(aminomethyl)-N-[(1R)-1-(4-bromophenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 81359342
2-(aminomethyl)-N-(3-phenylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 119790485
2-(aminomethyl)-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 119765496
2-(aminomethyl)-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119765495
methyl 3-(3-bromophenyl)-3-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoate
CID 60568769
2-(aminomethyl)-N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 119837718
2-(aminomethyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 81363190

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-bromophenyl)propanoate?
The IUPAC name of methyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-bromophenyl)propanoate (CID 119750803) is methyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-bromophenyl)propanoate.
What is the SMILES notation for methyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-bromophenyl)propanoate?
The canonical SMILES for methyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-bromophenyl)propanoate is COC(=O)CC(NC(=O)c1csc(CN)n1)c1cccc(Br)c1.
What is the InChIKey of methyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-bromophenyl)propanoate?
The InChIKey is FGZHIEZQBTYVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O3S/c1-22-14(20)6-11(9-3-2-4-10(16)5-9)19-15(21)12-8-23-13(7-17)18-12/h2-5,8,11H,6-7,17H2,1H3,(H,19,21).
What are the key properties of methyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-bromophenyl)propanoate?
methyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-bromophenyl)propanoate has a molecular weight of 398.28 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-bromophenyl)propanoate is sourced from PubChem (CID 119750803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).