4-(4-chlorophenyl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxobutanamide

C20H16ClFN2O2S — CID 55384945

IUPAC4-(4-chlorophenyl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxobutanamide
SMILESO=C(CCC(=O)c1ccc(Cl)cc1)Nc1ncc(Cc2ccc(F)cc2)s1
InChIInChI=1S/C20H16ClFN2O2S/c21-15-5-3-14(4-6-15)18(25)9-10-19(26)24-20-23-12-17(27-20)11-13-1-7-16(22)8-2-13/h1-8,12H,9-11H2,(H,23,24,26)
InChIKeyIYXSSQJWECSYQB-UHFFFAOYSA-N
MW402.88 g/mol
LogP5.13
Rot. Bonds7

About 4-(4-chlorophenyl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxobutanamide

4-(4-chlorophenyl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxobutanamide (PubChem CID 55384945) has the molecular formula C20H16ClFN2O2S and a molecular weight of 402.88 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxobutanamide
PubChem CID55384945
Molecular FormulaC20H16ClFN2O2S
Molecular Weight402.88 g/mol
Exact Mass402.06
IUPAC Name4-(4-chlorophenyl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxobutanamide
SMILESO=C(CCC(=O)c1ccc(Cl)cc1)Nc1ncc(Cc2ccc(F)cc2)s1
InChIInChI=1S/C20H16ClFN2O2S/c21-15-5-3-14(4-6-15)18(25)9-10-19(26)24-20-23-12-17(27-20)11-13-1-7-16(22)8-2-13/h1-8,12H,9-11H2,(H,23,24,26)
InChIKeyIYXSSQJWECSYQB-UHFFFAOYSA-N
XLogP5.13
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.88
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-methylsulfanylpropanamide
CID 24645705
N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-methylphenyl)acetamide
CID 60600982
N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-pyridin-3-ylpropanamide
CID 57414113
3-(2,5-dioxopyrrolidin-1-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 17034915
4-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]benzene-1,4-dicarboxamide
CID 51202299
4-(4-chlorophenyl)-N-(4-fluorophenyl)-4-oxobutanamide
CID 42029067
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-(4-fluorophenyl)-1H-pyrazole-4-carboxamide
CID 24597712
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-(2,5-dioxopyrrolidin-1-yl)butanamide
CID 17034977
4-(2,5-dioxopyrrolidin-1-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]butanamide
CID 17034994
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-fluorophenyl)prop-2-enamide
CID 1190845
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-6-methylpyridine-3-carboxamide
CID 30291826
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3,3-diphenylpropanamide
CID 3925208

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxobutanamide?
The IUPAC name of 4-(4-chlorophenyl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxobutanamide (CID 55384945) is 4-(4-chlorophenyl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxobutanamide.
What is the SMILES notation for 4-(4-chlorophenyl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxobutanamide?
The canonical SMILES for 4-(4-chlorophenyl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxobutanamide is O=C(CCC(=O)c1ccc(Cl)cc1)Nc1ncc(Cc2ccc(F)cc2)s1.
What is the InChIKey of 4-(4-chlorophenyl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxobutanamide?
The InChIKey is IYXSSQJWECSYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN2O2S/c21-15-5-3-14(4-6-15)18(25)9-10-19(26)24-20-23-12-17(27-20)11-13-1-7-16(22)8-2-13/h1-8,12H,9-11H2,(H,23,24,26).
What are the key properties of 4-(4-chlorophenyl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxobutanamide?
4-(4-chlorophenyl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxobutanamide has a molecular weight of 402.88 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxobutanamide is sourced from PubChem (CID 55384945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).