3-benzylsulfanyl-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide

C20H21N3O2S — CID 50875142

IUPAC3-benzylsulfanyl-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
SMILESCN(Cc1nc(-c2ccccc2)no1)C(=O)CCSCc1ccccc1
InChIInChI=1S/C20H21N3O2S/c1-23(19(24)12-13-26-15-16-8-4-2-5-9-16)14-18-21-20(22-25-18)17-10-6-3-7-11-17/h2-11H,12-15H2,1H3
InChIKeyAWRCOOUSBFTOTH-UHFFFAOYSA-N
MW367.47 g/mol
LogP4.02
Rot. Bonds8

About 3-benzylsulfanyl-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide

3-benzylsulfanyl-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide (PubChem CID 50875142) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 3-benzylsulfanyl-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide.

Molecular Properties

Compound Name3-benzylsulfanyl-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
PubChem CID50875142
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name3-benzylsulfanyl-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
SMILESCN(Cc1nc(-c2ccccc2)no1)C(=O)CCSCc1ccccc1
InChIInChI=1S/C20H21N3O2S/c1-23(19(24)12-13-26-15-16-8-4-2-5-9-16)14-18-21-20(22-25-18)17-10-6-3-7-11-17/h2-11H,12-15H2,1H3
InChIKeyAWRCOOUSBFTOTH-UHFFFAOYSA-N
XLogP4.02
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-benzylsulfanyl-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide 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

N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-phenylpropanamide
CID 8836361
3-(4-fluorophenyl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 100548168
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-4-phenylbutanamide
CID 8874898
3-(azocan-1-yl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 46982575
2-benzylsulfanyl-N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 50874795
N-benzyl-N-methyl-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 46537162
N-ethyl-3-phenyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 8836343
2-(methanesulfonamido)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 70716129
N-methyl-2-(4-methylphenyl)sulfanyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 50874866
2-[(3-chlorophenyl)methylsulfanyl]-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylacetamide
CID 50874853
N-[(3,4-dichlorophenyl)methyl]-N-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 18198217
3-benzylsulfanyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 8798123

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide?
The IUPAC name of 3-benzylsulfanyl-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide (CID 50875142) is 3-benzylsulfanyl-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide.
What is the SMILES notation for 3-benzylsulfanyl-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide?
The canonical SMILES for 3-benzylsulfanyl-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide is CN(Cc1nc(-c2ccccc2)no1)C(=O)CCSCc1ccccc1.
What is the InChIKey of 3-benzylsulfanyl-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide?
The InChIKey is AWRCOOUSBFTOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-23(19(24)12-13-26-15-16-8-4-2-5-9-16)14-18-21-20(22-25-18)17-10-6-3-7-11-17/h2-11H,12-15H2,1H3.
What are the key properties of 3-benzylsulfanyl-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide?
3-benzylsulfanyl-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide has a molecular weight of 367.47 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide is sourced from PubChem (CID 50875142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).