ethyl 2-[3-(4-fluorophenyl)butanoyl-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate

C25H27FN2O3S — CID 55923712

IUPACethyl 2-[3-(4-fluorophenyl)butanoyl-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N(CCc2ccccc2)C(=O)CC(C)c2ccc(F)cc2)sc1C
InChIInChI=1S/C25H27FN2O3S/c1-4-31-24(30)23-18(3)32-25(27-23)28(15-14-19-8-6-5-7-9-19)22(29)16-17(2)20-10-12-21(26)13-11-20/h5-13,17H,4,14-16H2,1-3H3
InChIKeyMAMQLOIBWSBUNS-UHFFFAOYSA-N
MW454.57 g/mol
LogP5.54
Rot. Bonds9

About ethyl 2-[3-(4-fluorophenyl)butanoyl-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate

ethyl 2-[3-(4-fluorophenyl)butanoyl-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 55923712) has the molecular formula C25H27FN2O3S and a molecular weight of 454.57 g/mol. Its IUPAC name is ethyl 2-[3-(4-fluorophenyl)butanoyl-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(4-fluorophenyl)butanoyl-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID55923712
Molecular FormulaC25H27FN2O3S
Molecular Weight454.57 g/mol
Exact Mass454.17
IUPAC Nameethyl 2-[3-(4-fluorophenyl)butanoyl-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N(CCc2ccccc2)C(=O)CC(C)c2ccc(F)cc2)sc1C
InChIInChI=1S/C25H27FN2O3S/c1-4-31-24(30)23-18(3)32-25(27-23)28(15-14-19-8-6-5-7-9-19)22(29)16-17(2)20-10-12-21(26)13-11-20/h5-13,17H,4,14-16H2,1-3H3
InChIKeyMAMQLOIBWSBUNS-UHFFFAOYSA-N
XLogP5.54
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 55596655
ethyl 2-[[2-(4-ethoxyphenyl)acetyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 55369514
ethyl 2-[2-(4-methoxyphenoxy)propanoyl-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 55504650
ethyl 5-methyl-2-[(2-methylcyclopropanecarbonyl)-(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate
CID 55369710
ethyl 2-[(3-methoxybenzoyl)-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 55369688
ethyl 5-methyl-2-[(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)-(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate
CID 55369577
ethyl 2-[[4-(acetamidomethyl)benzoyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 55380885
ethyl 5-methyl-2-[2-phenylethyl-[3-(1-phenylpyrazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate
CID 55435102
ethyl 2-[(4-ethoxy-3-methoxybenzoyl)-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 55369668
ethyl 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 55668642
ethyl 5-methyl-2-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)-(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate
CID 42892657
ethyl 5-methyl-2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoyl-(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate
CID 55448074

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-fluorophenyl)butanoyl-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[3-(4-fluorophenyl)butanoyl-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate (CID 55923712) is ethyl 2-[3-(4-fluorophenyl)butanoyl-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[3-(4-fluorophenyl)butanoyl-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[3-(4-fluorophenyl)butanoyl-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(N(CCc2ccccc2)C(=O)CC(C)c2ccc(F)cc2)sc1C.
What is the InChIKey of ethyl 2-[3-(4-fluorophenyl)butanoyl-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is MAMQLOIBWSBUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O3S/c1-4-31-24(30)23-18(3)32-25(27-23)28(15-14-19-8-6-5-7-9-19)22(29)16-17(2)20-10-12-21(26)13-11-20/h5-13,17H,4,14-16H2,1-3H3.
What are the key properties of ethyl 2-[3-(4-fluorophenyl)butanoyl-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate?
ethyl 2-[3-(4-fluorophenyl)butanoyl-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 454.57 g/mol, XLogP of 5.54, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-fluorophenyl)butanoyl-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 55923712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).