N-(3-benzylsulfonylpropyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

C24H29N3O4S — CID 55663640

IUPACN-(3-benzylsulfonylpropyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESCC(C)c1ccc(-c2noc(CCC(=O)NCCCS(=O)(=O)Cc3ccccc3)n2)cc1
InChIInChI=1S/C24H29N3O4S/c1-18(2)20-9-11-21(12-10-20)24-26-23(31-27-24)14-13-22(28)25-15-6-16-32(29,30)17-19-7-4-3-5-8-19/h3-5,7-12,18H,6,13-17H2,1-2H3,(H,25,28)
InChIKeyCROXYXQFFTZHEP-UHFFFAOYSA-N
MW455.58 g/mol
LogP3.91
Rot. Bonds11

About N-(3-benzylsulfonylpropyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

N-(3-benzylsulfonylpropyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 55663640) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is N-(3-benzylsulfonylpropyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

Compound NameN-(3-benzylsulfonylpropyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
PubChem CID55663640
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC NameN-(3-benzylsulfonylpropyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESCC(C)c1ccc(-c2noc(CCC(=O)NCCCS(=O)(=O)Cc3ccccc3)n2)cc1
InChIInChI=1S/C24H29N3O4S/c1-18(2)20-9-11-21(12-10-20)24-26-23(31-27-24)14-13-22(28)25-15-6-16-32(29,30)17-19-7-4-3-5-8-19/h3-5,7-12,18H,6,13-17H2,1-2H3,(H,25,28)
InChIKeyCROXYXQFFTZHEP-UHFFFAOYSA-N
XLogP3.91
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 53.91
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

5-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]pentanoic acid
CID 119234607
N-(3-aminopropyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 119406004
3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]-N-propylpropanamide
CID 18148189
N-(2-phenylbutyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 46512546
N-[(2-chlorophenyl)methyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 30329305
N-[3-(1H-benzimidazol-2-yl)propyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 31122671
N-[2-oxo-2-(propylamino)ethyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 35354145
N-(2-anilino-3-methylbutyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 55535788
N-(3-imidazol-1-ylpropyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 51331174
N-[[3-(phenylmethoxymethyl)phenyl]methyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 55693843
3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-propan-2-ylphenyl)propanamide
CID 100762308
N-[2-(furan-2-yl)-2-hydroxyethyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 78868669

Frequently Asked Questions

What is the IUPAC name of N-(3-benzylsulfonylpropyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The IUPAC name of N-(3-benzylsulfonylpropyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide (CID 55663640) is N-(3-benzylsulfonylpropyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide.
What is the SMILES notation for N-(3-benzylsulfonylpropyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The canonical SMILES for N-(3-benzylsulfonylpropyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide is CC(C)c1ccc(-c2noc(CCC(=O)NCCCS(=O)(=O)Cc3ccccc3)n2)cc1.
What is the InChIKey of N-(3-benzylsulfonylpropyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The InChIKey is CROXYXQFFTZHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-18(2)20-9-11-21(12-10-20)24-26-23(31-27-24)14-13-22(28)25-15-6-16-32(29,30)17-19-7-4-3-5-8-19/h3-5,7-12,18H,6,13-17H2,1-2H3,(H,25,28).
What are the key properties of N-(3-benzylsulfonylpropyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
N-(3-benzylsulfonylpropyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide has a molecular weight of 455.58 g/mol, XLogP of 3.91, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzylsulfonylpropyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 55663640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).