methyl 3-(4-fluorophenyl)-3-[(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]propanoate

C19H17FN4O3S — CID 55994668

IUPACmethyl 3-(4-fluorophenyl)-3-[(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1sc(-c2ncccn2)nc1C)c1ccc(F)cc1
InChIInChI=1S/C19H17FN4O3S/c1-11-16(28-19(23-11)17-21-8-3-9-22-17)18(26)24-14(10-15(25)27-2)12-4-6-13(20)7-5-12/h3-9,14H,10H2,1-2H3,(H,24,26)
InChIKeyBGSAVGHBYDQPKT-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.08
Rot. Bonds6

About methyl 3-(4-fluorophenyl)-3-[(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]propanoate

methyl 3-(4-fluorophenyl)-3-[(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]propanoate (PubChem CID 55994668) has the molecular formula C19H17FN4O3S and a molecular weight of 400.44 g/mol. Its IUPAC name is methyl 3-(4-fluorophenyl)-3-[(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-fluorophenyl)-3-[(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]propanoate
PubChem CID55994668
Molecular FormulaC19H17FN4O3S
Molecular Weight400.44 g/mol
Exact Mass400.10
IUPAC Namemethyl 3-(4-fluorophenyl)-3-[(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1sc(-c2ncccn2)nc1C)c1ccc(F)cc1
InChIInChI=1S/C19H17FN4O3S/c1-11-16(28-19(23-11)17-21-8-3-9-22-17)18(26)24-14(10-15(25)27-2)12-4-6-13(20)7-5-12/h3-9,14H,10H2,1-2H3,(H,24,26)
InChIKeyBGSAVGHBYDQPKT-UHFFFAOYSA-N
XLogP3.08
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-(4-fluorophenyl)-3-[(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[(2,3-dimethylquinoxaline-6-carbonyl)amino]-3-(4-fluorophenyl)propanoate
CID 55995055
N-[(1S)-1-(3,4-dipropoxyphenyl)ethyl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
CID 51961966
4-methyl-N-[(1R)-1-pyridin-2-ylethyl]-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
CID 94588634
N'-[5-(4-fluorophenyl)thiophene-2-carbonyl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbohydrazide
CID 55818537
(2R)-3-methyl-2-[(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid
CID 119368319
methyl (3S)-3-(4-fluorophenyl)-3-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 52733979
methyl 3-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 134015748
N-[(1S)-1-(4-chlorophenyl)propyl]-4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxamide
CID 41490350
methyl 3-[[2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-thiophen-2-ylpropanoate
CID 46515237
methyl 3-[(3,5-dinitrobenzoyl)amino]-3-(4-fluorophenyl)propanoate
CID 55994151
methyl 3-(4-fluorophenyl)-3-[[3-(2-oxoimidazolidin-1-yl)benzoyl]amino]propanoate
CID 55997635
methyl 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoate
CID 55369973

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluorophenyl)-3-[(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]propanoate?
The IUPAC name of methyl 3-(4-fluorophenyl)-3-[(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]propanoate (CID 55994668) is methyl 3-(4-fluorophenyl)-3-[(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]propanoate.
What is the SMILES notation for methyl 3-(4-fluorophenyl)-3-[(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]propanoate?
The canonical SMILES for methyl 3-(4-fluorophenyl)-3-[(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]propanoate is COC(=O)CC(NC(=O)c1sc(-c2ncccn2)nc1C)c1ccc(F)cc1.
What is the InChIKey of methyl 3-(4-fluorophenyl)-3-[(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]propanoate?
The InChIKey is BGSAVGHBYDQPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O3S/c1-11-16(28-19(23-11)17-21-8-3-9-22-17)18(26)24-14(10-15(25)27-2)12-4-6-13(20)7-5-12/h3-9,14H,10H2,1-2H3,(H,24,26).
What are the key properties of methyl 3-(4-fluorophenyl)-3-[(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]propanoate?
methyl 3-(4-fluorophenyl)-3-[(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]propanoate has a molecular weight of 400.44 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluorophenyl)-3-[(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]propanoate is sourced from PubChem (CID 55994668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).