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

C20H21N3O2S — CID 132655000

IUPAC2-benzylsulfanyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
SMILESCc1cccc(-c2noc(CNC(=O)C(C)SCc3ccccc3)n2)c1
InChIInChI=1S/C20H21N3O2S/c1-14-7-6-10-17(11-14)19-22-18(25-23-19)12-21-20(24)15(2)26-13-16-8-4-3-5-9-16/h3-11,15H,12-13H2,1-2H3,(H,21,24)
InChIKeyHWJLLMKAKXNOCV-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.98
Rot. Bonds7

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

2-benzylsulfanyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide (PubChem CID 132655000) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
PubChem CID132655000
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name2-benzylsulfanyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
SMILESCc1cccc(-c2noc(CNC(=O)C(C)SCc3ccccc3)n2)c1
InChIInChI=1S/C20H21N3O2S/c1-14-7-6-10-17(11-14)19-22-18(25-23-19)12-21-20(24)15(2)26-13-16-8-4-3-5-9-16/h3-11,15H,12-13H2,1-2H3,(H,21,24)
InChIKeyHWJLLMKAKXNOCV-UHFFFAOYSA-N
XLogP3.98
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenylsulfanylpropanamide
CID 132653294
2-benzylsulfanyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 8796677
(2S)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxypropanamide
CID 7393230
N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenylbutanamide
CID 6462939
N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 6459027
2-(2,4-dimethylphenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 50875003
N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenylprop-2-enamide
CID 71951744
(2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 97267394
2-amino-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 83624712
1-(3-methylphenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea
CID 6461873
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100758586
2-benzylsulfanyl-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropanamide
CID 132673739

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide?
The IUPAC name of 2-benzylsulfanyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide (CID 132655000) is 2-benzylsulfanyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide?
The canonical SMILES for 2-benzylsulfanyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide is Cc1cccc(-c2noc(CNC(=O)C(C)SCc3ccccc3)n2)c1.
What is the InChIKey of 2-benzylsulfanyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide?
The InChIKey is HWJLLMKAKXNOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-14-7-6-10-17(11-14)19-22-18(25-23-19)12-21-20(24)15(2)26-13-16-8-4-3-5-9-16/h3-11,15H,12-13H2,1-2H3,(H,21,24).
What are the key properties of 2-benzylsulfanyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide?
2-benzylsulfanyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide has a molecular weight of 367.47 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide is sourced from PubChem (CID 132655000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).