N-[1-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-3-oxobutyl]-N-phenylacetamide

C22H22N2O2S — CID 122230694

IUPACN-[1-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-3-oxobutyl]-N-phenylacetamide
SMILESCC(=O)CC(c1csc(-c2ccc(C)cc2)n1)N(C(C)=O)c1ccccc1
InChIInChI=1S/C22H22N2O2S/c1-15-9-11-18(12-10-15)22-23-20(14-27-22)21(13-16(2)25)24(17(3)26)19-7-5-4-6-8-19/h4-12,14,21H,13H2,1-3H3
InChIKeyZZKUURBOYJFLNY-UHFFFAOYSA-N
MW378.50 g/mol
LogP5.19
Rot. Bonds6

About N-[1-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-3-oxobutyl]-N-phenylacetamide

N-[1-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-3-oxobutyl]-N-phenylacetamide (PubChem CID 122230694) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is N-[1-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-3-oxobutyl]-N-phenylacetamide.

Molecular Properties

Compound NameN-[1-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-3-oxobutyl]-N-phenylacetamide
PubChem CID122230694
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC NameN-[1-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-3-oxobutyl]-N-phenylacetamide
SMILESCC(=O)CC(c1csc(-c2ccc(C)cc2)n1)N(C(C)=O)c1ccccc1
InChIInChI=1S/C22H22N2O2S/c1-15-9-11-18(12-10-15)22-23-20(14-27-22)21(13-16(2)25)24(17(3)26)19-7-5-4-6-8-19/h4-12,14,21H,13H2,1-3H3
InChIKeyZZKUURBOYJFLNY-UHFFFAOYSA-N
XLogP5.19
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.50
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-3-hydroxy-3-(2-phenyl-1,3-thiazol-4-yl)propanoate
CID 102139996
2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]butan-1-ol
CID 116891278
2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid
CID 2794795
(1S)-1-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethanol
CID 102442271
N-benzyl-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-N-phenylacetamide
CID 18209419
N-(furan-2-ylmethyl)-2-(4-methylphenyl)-N-phenyl-1,3-thiazole-4-carboxamide
CID 18273783
N-benzyl-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 9191739
3-methyl-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]butan-1-ol
CID 116891362
2-(2-phenyl-1,3-thiazol-4-yl)butan-1-ol
CID 116891277
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8837872
4-(difluoromethyl)-2-phenyl-1,3-thiazole
CID 91615128
methyl 2-hydroxy-2-(2-phenyl-1,3-thiazol-4-yl)acetate
CID 70818588

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-3-oxobutyl]-N-phenylacetamide?
The IUPAC name of N-[1-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-3-oxobutyl]-N-phenylacetamide (CID 122230694) is N-[1-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-3-oxobutyl]-N-phenylacetamide.
What is the SMILES notation for N-[1-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-3-oxobutyl]-N-phenylacetamide?
The canonical SMILES for N-[1-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-3-oxobutyl]-N-phenylacetamide is CC(=O)CC(c1csc(-c2ccc(C)cc2)n1)N(C(C)=O)c1ccccc1.
What is the InChIKey of N-[1-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-3-oxobutyl]-N-phenylacetamide?
The InChIKey is ZZKUURBOYJFLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2S/c1-15-9-11-18(12-10-15)22-23-20(14-27-22)21(13-16(2)25)24(17(3)26)19-7-5-4-6-8-19/h4-12,14,21H,13H2,1-3H3.
What are the key properties of N-[1-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-3-oxobutyl]-N-phenylacetamide?
N-[1-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-3-oxobutyl]-N-phenylacetamide has a molecular weight of 378.50 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-3-oxobutyl]-N-phenylacetamide is sourced from PubChem (CID 122230694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).