N-[3-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)propyl]-4-methylbenzamide

C20H21N3O4S — CID 9190489

IUPACN-[3-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)propyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCCc2nnc(S(=O)(=O)Cc3ccccc3)o2)cc1
InChIInChI=1S/C20H21N3O4S/c1-15-9-11-17(12-10-15)19(24)21-13-5-8-18-22-23-20(27-18)28(25,26)14-16-6-3-2-4-7-16/h2-4,6-7,9-12H,5,8,13-14H2,1H3,(H,21,24)
InChIKeyIOSIPYSECRGSHT-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.71
Rot. Bonds8

About N-[3-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)propyl]-4-methylbenzamide

N-[3-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)propyl]-4-methylbenzamide (PubChem CID 9190489) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is N-[3-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)propyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)propyl]-4-methylbenzamide
PubChem CID9190489
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC NameN-[3-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)propyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCCc2nnc(S(=O)(=O)Cc3ccccc3)o2)cc1
InChIInChI=1S/C20H21N3O4S/c1-15-9-11-17(12-10-15)19(24)21-13-5-8-18-22-23-20(27-18)28(25,26)14-16-6-3-2-4-7-16/h2-4,6-7,9-12H,5,8,13-14H2,1H3,(H,21,24)
InChIKeyIOSIPYSECRGSHT-UHFFFAOYSA-N
XLogP2.71
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.71
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

4-fluoro-N-[2-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]benzamide
CID 9190243
N-[(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)methyl]-3-methylbenzamide
CID 9189372
N-[2-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]-2-methylpropanamide
CID 9190069
tert-butyl N-[5-[5-[(4-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]pentyl]carbamate
CID 2032913
N-[2-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]-2-(4-fluorophenyl)acetamide
CID 9190102
N-[(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dimethoxybenzamide
CID 9189394
N-[5-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pentyl]-2-phenylacetamide
CID 9189117
1-[(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)methyl]-3-propylurea
CID 9189459
N-[3-[5-[(2-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]propyl]-2,2-dimethylpropanamide
CID 9190539
N-[(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)methyl]-3-fluorobenzamide
CID 9189406
N-[2-[5-[(4-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]pyridine-2-carboxamide
CID 9190388
N-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-4-phenylbenzamide
CID 110320276

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)propyl]-4-methylbenzamide?
The IUPAC name of N-[3-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)propyl]-4-methylbenzamide (CID 9190489) is N-[3-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)propyl]-4-methylbenzamide.
What is the SMILES notation for N-[3-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)propyl]-4-methylbenzamide?
The canonical SMILES for N-[3-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)propyl]-4-methylbenzamide is Cc1ccc(C(=O)NCCCc2nnc(S(=O)(=O)Cc3ccccc3)o2)cc1.
What is the InChIKey of N-[3-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)propyl]-4-methylbenzamide?
The InChIKey is IOSIPYSECRGSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-15-9-11-17(12-10-15)19(24)21-13-5-8-18-22-23-20(27-18)28(25,26)14-16-6-3-2-4-7-16/h2-4,6-7,9-12H,5,8,13-14H2,1H3,(H,21,24).
What are the key properties of N-[3-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)propyl]-4-methylbenzamide?
N-[3-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)propyl]-4-methylbenzamide has a molecular weight of 399.47 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)propyl]-4-methylbenzamide is sourced from PubChem (CID 9190489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).