N-benzylsulfonyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide

C13H15N3O4S — CID 97046634

IUPACN-benzylsulfonyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide
SMILESCc1noc(CCC(=O)NS(=O)(=O)Cc2ccccc2)n1
InChIInChI=1S/C13H15N3O4S/c1-10-14-13(20-15-10)8-7-12(17)16-21(18,19)9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,16,17)
InChIKeyADVZJJXPBNJJKI-UHFFFAOYSA-N
MW309.35 g/mol
LogP0.96
Rot. Bonds6

About N-benzylsulfonyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide

N-benzylsulfonyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide (PubChem CID 97046634) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is N-benzylsulfonyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide.

Molecular Properties

Compound NameN-benzylsulfonyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide
PubChem CID97046634
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC NameN-benzylsulfonyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide
SMILESCc1noc(CCC(=O)NS(=O)(=O)Cc2ccccc2)n1
InChIInChI=1S/C13H15N3O4S/c1-10-14-13(20-15-10)8-7-12(17)16-21(18,19)9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,16,17)
InChIKeyADVZJJXPBNJJKI-UHFFFAOYSA-N
XLogP0.96
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[4-(phenylmethoxymethyl)phenyl]methyl]propanamide
CID 86998505
3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(2-methyl-1-phenylpropyl)propanamide
CID 86917615
3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-2-phenylpropanoic acid
CID 119254469
4-[2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]ethyl]benzoic acid
CID 119168608
2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoylamino]-3-phenylpropanoic acid
CID 119165693
3-methyl-5-(3-phenylpropylsulfonylmethyl)-1,2,4-oxadiazole
CID 126804224
3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(1-phenylcyclopentyl)methyl]propanamide
CID 86931751
3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]benzoic acid
CID 43351280
N-(2-hydroxy-2-naphthalen-2-ylethyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide
CID 111112198
2-hydroxy-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]benzoic acid
CID 104832953
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide
CID 78862908
N-(3,5-dimethylphenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide
CID 86917576

Frequently Asked Questions

What is the IUPAC name of N-benzylsulfonyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide?
The IUPAC name of N-benzylsulfonyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide (CID 97046634) is N-benzylsulfonyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide.
What is the SMILES notation for N-benzylsulfonyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide?
The canonical SMILES for N-benzylsulfonyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide is Cc1noc(CCC(=O)NS(=O)(=O)Cc2ccccc2)n1.
What is the InChIKey of N-benzylsulfonyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide?
The InChIKey is ADVZJJXPBNJJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-10-14-13(20-15-10)8-7-12(17)16-21(18,19)9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,16,17).
What are the key properties of N-benzylsulfonyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide?
N-benzylsulfonyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide has a molecular weight of 309.35 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylsulfonyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide is sourced from PubChem (CID 97046634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).