2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone

C20H21N3O2S — CID 647237

IUPAC2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CSc2nnc(CNc3ccc(C)cc3C)o2)cc1
InChIInChI=1S/C20H21N3O2S/c1-13-4-7-16(8-5-13)18(24)12-26-20-23-22-19(25-20)11-21-17-9-6-14(2)10-15(17)3/h4-10,21H,11-12H2,1-3H3
InChIKeyNSJITIZTCUEQNL-UHFFFAOYSA-N
MW367.47 g/mol
LogP4.58
Rot. Bonds7

About 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone

2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone (PubChem CID 647237) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
PubChem CID647237
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CSc2nnc(CNc3ccc(C)cc3C)o2)cc1
InChIInChI=1S/C20H21N3O2S/c1-13-4-7-16(8-5-13)18(24)12-26-20-23-22-19(25-20)11-21-17-9-6-14(2)10-15(17)3/h4-10,21H,11-12H2,1-3H3
InChIKeyNSJITIZTCUEQNL-UHFFFAOYSA-N
XLogP4.58
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-[(2,4-Dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 865402
2-{5-[(2,4-Dimethyl-phenylamino)-methyl]-[1,3,4]oxadiazol-2-ylsulfanyl}-1-phenyl-ethanone
CID 648971
N-Benzyl-N-tert-butyl-2-{5-[(2,4-dimethyl-phenylamino)-methyl]-[1,3,4]oxadiazol-2-ylsulfanyl}-acetamide
CID 649516
2-Fluoro-N-{[5-({[(4-methylphenyl)carbamoyl]methyl}sulfanyl)-1,3,4-oxadiazol-2-YL]methyl}benzamide
CID 5143821
N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide
CID 3482340
2-Fluoro-N-{[5-({[(2,4,6-trimethylphenyl)carbamoyl]methyl}sulfanyl)-1,3,4-oxadiazol-2-YL]methyl}benzamide
CID 4520367
2-[(5-{[(4-Fluorophenyl)amino]methyl}-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylethanone
CID 865503
2-[(5-{[(4-Fluorophenyl)amino]methyl}-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-methylphenyl)ethanone
CID 1206642
N-[(5-{[2-(3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl]thio}-1,3,4-oxadiazol-2-yl)methyl]-2-fluorobenzamide
CID 4416927
4-fluoro-N-((5-((2-oxo-2-(4-phenylpiperazin-1-yl)ethyl)thio)-1,3,4-oxadiazol-2-yl)methyl)benzamide
CID 18562082
2-chloro-N-((5-((2-((2,4-dimethylphenyl)amino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)methyl)-6-fluorobenzamide
CID 3343893
N-{[5-({[(2,4-Difluorophenyl)carbamoyl]methyl}sulfanyl)-1,3,4-oxadiazol-2-YL]methyl}-2-fluorobenzamide
CID 4048405

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone (CID 647237) is 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone is Cc1ccc(C(=O)CSc2nnc(CNc3ccc(C)cc3C)o2)cc1.
What is the InChIKey of 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone?
The InChIKey is NSJITIZTCUEQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-13-4-7-16(8-5-13)18(24)12-26-20-23-22-19(25-20)11-21-17-9-6-14(2)10-15(17)3/h4-10,21H,11-12H2,1-3H3.
What are the key properties of 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone?
2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone has a molecular weight of 367.47 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 647237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).