N-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide

C20H22N4O2S — CID 46697653

IUPACN-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
SMILESCc1ccc(SCCNC(=O)CCc2nc(-c3ccncc3)no2)cc1C
InChIInChI=1S/C20H22N4O2S/c1-14-3-4-17(13-15(14)2)27-12-11-22-18(25)5-6-19-23-20(24-26-19)16-7-9-21-10-8-16/h3-4,7-10,13H,5-6,11-12H2,1-2H3,(H,22,25)
InChIKeyBUCZGGLPPUKWNZ-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.59
Rot. Bonds8

About N-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide

N-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide (PubChem CID 46697653) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
PubChem CID46697653
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC NameN-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
SMILESCc1ccc(SCCNC(=O)CCc2nc(-c3ccncc3)no2)cc1C
InChIInChI=1S/C20H22N4O2S/c1-14-3-4-17(13-15(14)2)27-12-11-22-18(25)5-6-19-23-20(24-26-19)16-7-9-21-10-8-16/h3-4,7-10,13H,5-6,11-12H2,1-2H3,(H,22,25)
InChIKeyBUCZGGLPPUKWNZ-UHFFFAOYSA-N
XLogP3.59
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2,4-dimethylphenyl)ethyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 48670939
ethyl 4-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]butanoate
CID 134024394
N-[2-(2-methoxyphenyl)ethyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 30135441
N-[2-(4-chlorophenyl)sulfanylethyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 27884049
N-(5-methyl-1,2-oxazol-3-yl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 31340196
N-[2-(4-fluorophenyl)ethyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 30210952
N-[2-(3-fluorophenyl)ethyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 30038853
N-[2-(tert-butylamino)-2-oxoethyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 30238639
3-(2,4-dimethylphenyl)-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 134043007
N-(3-phenylprop-2-ynyl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 30292521
N-methylsulfonyl-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 146154109
N-[[(2S)-oxolan-2-yl]methyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 34750356

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide?
The IUPAC name of N-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide (CID 46697653) is N-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide.
What is the SMILES notation for N-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide?
The canonical SMILES for N-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide is Cc1ccc(SCCNC(=O)CCc2nc(-c3ccncc3)no2)cc1C.
What is the InChIKey of N-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide?
The InChIKey is BUCZGGLPPUKWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-14-3-4-17(13-15(14)2)27-12-11-22-18(25)5-6-19-23-20(24-26-19)16-7-9-21-10-8-16/h3-4,7-10,13H,5-6,11-12H2,1-2H3,(H,22,25).
What are the key properties of N-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide?
N-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide has a molecular weight of 382.49 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide is sourced from PubChem (CID 46697653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).