N-[4-[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]phenyl]methanesulfonamide

C18H17N3O4S2 — CID 8012960

IUPACN-[4-[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C(=O)CSc2nnc(Cc3ccccc3)o2)cc1
InChIInChI=1S/C18H17N3O4S2/c1-27(23,24)21-15-9-7-14(8-10-15)16(22)12-26-18-20-19-17(25-18)11-13-5-3-2-4-6-13/h2-10,21H,11-12H2,1H3
InChIKeyWLDHQUKYXMRZFH-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.01
Rot. Bonds8

About N-[4-[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]phenyl]methanesulfonamide

N-[4-[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]phenyl]methanesulfonamide (PubChem CID 8012960) has the molecular formula C18H17N3O4S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is N-[4-[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]phenyl]methanesulfonamide
PubChem CID8012960
Molecular FormulaC18H17N3O4S2
Molecular Weight403.49 g/mol
Exact Mass403.07
IUPAC NameN-[4-[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C(=O)CSc2nnc(Cc3ccccc3)o2)cc1
InChIInChI=1S/C18H17N3O4S2/c1-27(23,24)21-15-9-7-14(8-10-15)16(22)12-26-18-20-19-17(25-18)11-13-5-3-2-4-6-13/h2-10,21H,11-12H2,1H3
InChIKeyWLDHQUKYXMRZFH-UHFFFAOYSA-N
XLogP3.01
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-chlorophenyl)ethanone
CID 854782
N-[4-[2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]methanesulfonamide
CID 43023196
1-[4-[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]phenyl]pyrrolidin-2-one
CID 8841173
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(4-ethylphenyl)acetamide
CID 7994747
ethyl 4-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 1114546
N-[4-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]propanamide
CID 7800791
2-benzyl-5-(2-methylsulfonylethylsulfanyl)-1,3,4-oxadiazole
CID 47096888
ethyl 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
CID 53265037
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 2941372
1-(4-ethoxyphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 6958630
1-(4-tert-butylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 39922820
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]phenyl]methanesulfonamide (CID 8012960) is N-[4-[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(C(=O)CSc2nnc(Cc3ccccc3)o2)cc1.
What is the InChIKey of N-[4-[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]phenyl]methanesulfonamide?
The InChIKey is WLDHQUKYXMRZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S2/c1-27(23,24)21-15-9-7-14(8-10-15)16(22)12-26-18-20-19-17(25-18)11-13-5-3-2-4-6-13/h2-10,21H,11-12H2,1H3.
What are the key properties of N-[4-[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]phenyl]methanesulfonamide?
N-[4-[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]phenyl]methanesulfonamide has a molecular weight of 403.49 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]phenyl]methanesulfonamide is sourced from PubChem (CID 8012960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).