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

C18H25N3O4S — CID 86989471

IUPAC2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]-N-[(4-methylphenyl)methyl]propanamide
SMILESCCCCc1noc(CS(=O)(=O)C(C)C(=O)NCc2ccc(C)cc2)n1
InChIInChI=1S/C18H25N3O4S/c1-4-5-6-16-20-17(25-21-16)12-26(23,24)14(3)18(22)19-11-15-9-7-13(2)8-10-15/h7-10,14H,4-6,11-12H2,1-3H3,(H,19,22)
InChIKeyZGDKOGVPHXKRKU-UHFFFAOYSA-N
MW379.48 g/mol
LogP2.34
Rot. Bonds9

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

2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]-N-[(4-methylphenyl)methyl]propanamide (PubChem CID 86989471) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]-N-[(4-methylphenyl)methyl]propanamide.

Molecular Properties

Compound Name2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]-N-[(4-methylphenyl)methyl]propanamide
PubChem CID86989471
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC Name2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]-N-[(4-methylphenyl)methyl]propanamide
SMILESCCCCc1noc(CS(=O)(=O)C(C)C(=O)NCc2ccc(C)cc2)n1
InChIInChI=1S/C18H25N3O4S/c1-4-5-6-16-20-17(25-21-16)12-26(23,24)14(3)18(22)19-11-15-9-7-13(2)8-10-15/h7-10,14H,4-6,11-12H2,1-3H3,(H,19,22)
InChIKeyZGDKOGVPHXKRKU-UHFFFAOYSA-N
XLogP2.34
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfonyl]-N-[(4-methylphenyl)methyl]propanamide
CID 55596611
(2R)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfonyl]-N-[(4-methylphenyl)methyl]propanamide
CID 94002916
(2R)-N-[(4-methylphenyl)methyl]-2-[(S)-(5-propyl-1,2,4-oxadiazol-3-yl)methylsulfinyl]propanamide
CID 95064165
3-butyl-5-(1-phenylethylsulfonylmethyl)-1,2,4-oxadiazole
CID 78876855
2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 86989478
2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]-N-(3-methylphenyl)acetamide
CID 86989468
3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide
CID 46355090
1-(3-butyl-1,2,4-oxadiazol-5-yl)-3-methylbutan-2-one
CID 79412961
3-butyl-5-[(1R)-1-[(3-methylphenyl)methylsulfonyl]ethyl]-1,2,4-oxadiazole
CID 95047743
4-methyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide
CID 5106222
2-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]propanamide
CID 42962647
N-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 3643187

Frequently Asked Questions

What is the IUPAC name of 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]-N-[(4-methylphenyl)methyl]propanamide?
The IUPAC name of 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]-N-[(4-methylphenyl)methyl]propanamide (CID 86989471) is 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]-N-[(4-methylphenyl)methyl]propanamide.
What is the SMILES notation for 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]-N-[(4-methylphenyl)methyl]propanamide?
The canonical SMILES for 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]-N-[(4-methylphenyl)methyl]propanamide is CCCCc1noc(CS(=O)(=O)C(C)C(=O)NCc2ccc(C)cc2)n1.
What is the InChIKey of 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]-N-[(4-methylphenyl)methyl]propanamide?
The InChIKey is ZGDKOGVPHXKRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-4-5-6-16-20-17(25-21-16)12-26(23,24)14(3)18(22)19-11-15-9-7-13(2)8-10-15/h7-10,14H,4-6,11-12H2,1-3H3,(H,19,22).
What are the key properties of 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]-N-[(4-methylphenyl)methyl]propanamide?
2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]-N-[(4-methylphenyl)methyl]propanamide has a molecular weight of 379.48 g/mol, XLogP of 2.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]-N-[(4-methylphenyl)methyl]propanamide is sourced from PubChem (CID 86989471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).