4-(4-bromophenyl)-N-[5-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-yl]-4-oxobutanamide

C26H21BrN2O2S — CID 126204377

IUPAC4-(4-bromophenyl)-N-[5-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-yl]-4-oxobutanamide
SMILESCc1ccc(-c2sc(NC(=O)CCC(=O)c3ccc(Br)cc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C26H21BrN2O2S/c1-17-7-9-20(10-8-17)25-24(19-5-3-2-4-6-19)29-26(32-25)28-23(31)16-15-22(30)18-11-13-21(27)14-12-18/h2-14H,15-16H2,1H3,(H,28,29,31)
InChIKeyYKEWRALCHCBBOO-UHFFFAOYSA-N
MW505.44 g/mol
LogP7.15
Rot. Bonds7

About 4-(4-bromophenyl)-N-[5-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-yl]-4-oxobutanamide

4-(4-bromophenyl)-N-[5-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-yl]-4-oxobutanamide (PubChem CID 126204377) has the molecular formula C26H21BrN2O2S and a molecular weight of 505.44 g/mol. Its IUPAC name is 4-(4-bromophenyl)-N-[5-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-yl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(4-bromophenyl)-N-[5-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-yl]-4-oxobutanamide
PubChem CID126204377
Molecular FormulaC26H21BrN2O2S
Molecular Weight505.44 g/mol
Exact Mass504.05
IUPAC Name4-(4-bromophenyl)-N-[5-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-yl]-4-oxobutanamide
SMILESCc1ccc(-c2sc(NC(=O)CCC(=O)c3ccc(Br)cc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C26H21BrN2O2S/c1-17-7-9-20(10-8-17)25-24(19-5-3-2-4-6-19)29-26(32-25)28-23(31)16-15-22(30)18-11-13-21(27)14-12-18/h2-14H,15-16H2,1H3,(H,28,29,31)
InChIKeyYKEWRALCHCBBOO-UHFFFAOYSA-N
XLogP7.15
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.44
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-yl]-4-oxo-4-(4-phenoxyphenyl)butanamide
CID 126202408
4-(4-ethoxyphenyl)-N-[5-(4-methoxyphenyl)-4-phenyl-1,3-thiazol-2-yl]-4-oxobutanamide
CID 126210220
4-(2,4-dimethylphenyl)-N-[5-(4-methoxyphenyl)-4-phenyl-1,3-thiazol-2-yl]-4-oxobutanamide
CID 126210782
N-[5-(4-chlorophenyl)-4-phenyl-1,3-thiazol-2-yl]-4-(4-ethoxyphenyl)-4-oxobutanamide
CID 126203858
2-cyano-N-[5-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-yl]acetamide
CID 146189979
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-4-oxo-4-(4-propan-2-ylphenyl)butanamide
CID 126211187
N-(4,5-diphenyl-1,3-thiazol-2-yl)butanamide
CID 4099246
4-methoxy-N-[4-(4-methylphenyl)-5-phenyl-1,3-thiazol-2-yl]benzamide
CID 1207301
4-chloro-N-[4-(4-methylphenyl)-5-phenyl-1,3-thiazol-2-yl]benzamide
CID 2832302
N,N'-bis(5-methyl-4-phenyl-1,3-thiazol-2-yl)butanediamide
CID 3493678
N-[3-[(5-acetyl-4-phenyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-4-bromobenzamide
CID 26196562
N-(4,5-diphenyl-1,3-thiazol-2-yl)-4-phenylbenzamide
CID 4107144

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-N-[5-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-yl]-4-oxobutanamide?
The IUPAC name of 4-(4-bromophenyl)-N-[5-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-yl]-4-oxobutanamide (CID 126204377) is 4-(4-bromophenyl)-N-[5-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-yl]-4-oxobutanamide.
What is the SMILES notation for 4-(4-bromophenyl)-N-[5-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-yl]-4-oxobutanamide?
The canonical SMILES for 4-(4-bromophenyl)-N-[5-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-yl]-4-oxobutanamide is Cc1ccc(-c2sc(NC(=O)CCC(=O)c3ccc(Br)cc3)nc2-c2ccccc2)cc1.
What is the InChIKey of 4-(4-bromophenyl)-N-[5-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-yl]-4-oxobutanamide?
The InChIKey is YKEWRALCHCBBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrN2O2S/c1-17-7-9-20(10-8-17)25-24(19-5-3-2-4-6-19)29-26(32-25)28-23(31)16-15-22(30)18-11-13-21(27)14-12-18/h2-14H,15-16H2,1H3,(H,28,29,31).
What are the key properties of 4-(4-bromophenyl)-N-[5-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-yl]-4-oxobutanamide?
4-(4-bromophenyl)-N-[5-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-yl]-4-oxobutanamide has a molecular weight of 505.44 g/mol, XLogP of 7.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-N-[5-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-yl]-4-oxobutanamide is sourced from PubChem (CID 126204377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).