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

C16H17FN2O3S — CID 56823982

IUPACmethyl 3-[[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]amino]butanoate
SMILESCOC(=O)CC(C)NC(=O)c1cnc(Cc2ccc(F)cc2)s1
InChIInChI=1S/C16H17FN2O3S/c1-10(7-15(20)22-2)19-16(21)13-9-18-14(23-13)8-11-3-5-12(17)6-4-11/h3-6,9-10H,7-8H2,1-2H3,(H,19,21)
InChIKeyBDVVGZIPOODOIJ-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.55
Rot. Bonds6

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

methyl 3-[[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]amino]butanoate (PubChem CID 56823982) has the molecular formula C16H17FN2O3S and a molecular weight of 336.39 g/mol. Its IUPAC name is methyl 3-[[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 3-[[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]amino]butanoate
PubChem CID56823982
Molecular FormulaC16H17FN2O3S
Molecular Weight336.39 g/mol
Exact Mass336.09
IUPAC Namemethyl 3-[[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]amino]butanoate
SMILESCOC(=O)CC(C)NC(=O)c1cnc(Cc2ccc(F)cc2)s1
InChIInChI=1S/C16H17FN2O3S/c1-10(7-15(20)22-2)19-16(21)13-9-18-14(23-13)8-11-3-5-12(17)6-4-11/h3-6,9-10H,7-8H2,1-2H3,(H,19,21)
InChIKeyBDVVGZIPOODOIJ-UHFFFAOYSA-N
XLogP2.55
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-fluorophenyl)methyl]-N-[(1R)-1-pyridin-3-ylethyl]-1,3-thiazole-5-carboxamide
CID 95312976
2-[(4-fluorophenyl)methyl]-N-[(2S)-oxan-2-yl]oxy-1,3-thiazole-5-carboxamide
CID 95342216
tert-butyl 3-[[[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]amino]methyl]-4-hydroxycyclopentane-1-carboxylate
CID 119038010
1-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]propan-2-amine
CID 115091635
methyl 3-[[4-(aminomethyl)benzoyl]amino]butanoate;hydrochloride
CID 119274296
[(2S,4R)-4-amino-2-methylpiperidin-1-yl]-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]methanone
CID 124694697
methyl (3R)-3-[(2-fluorobenzoyl)amino]butanoate
CID 95575620
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]methanone
CID 120818932
N-(5-carbamoyl-1,3-thiazol-2-yl)-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 78869889
methyl 2-[(4-fluorophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 113306531
N-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carboxamide
CID 126766319
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]methanone
CID 124611845

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]amino]butanoate?
The IUPAC name of methyl 3-[[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]amino]butanoate (CID 56823982) is methyl 3-[[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]amino]butanoate.
What is the SMILES notation for methyl 3-[[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]amino]butanoate?
The canonical SMILES for methyl 3-[[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]amino]butanoate is COC(=O)CC(C)NC(=O)c1cnc(Cc2ccc(F)cc2)s1.
What is the InChIKey of methyl 3-[[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]amino]butanoate?
The InChIKey is BDVVGZIPOODOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O3S/c1-10(7-15(20)22-2)19-16(21)13-9-18-14(23-13)8-11-3-5-12(17)6-4-11/h3-6,9-10H,7-8H2,1-2H3,(H,19,21).
What are the key properties of methyl 3-[[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]amino]butanoate?
methyl 3-[[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]amino]butanoate has a molecular weight of 336.39 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]amino]butanoate is sourced from PubChem (CID 56823982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).