1-[4-methoxy-3-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]ethanone

C23H25N3O5S2 — CID 2120514

IUPAC1-[4-methoxy-3-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1
InChIInChI=1S/C23H25N3O5S2/c1-16(27)17-9-10-21(30-2)19(13-17)15-32-23-25-24-22(31-23)18-7-6-8-20(14-18)33(28,29)26-11-4-3-5-12-26/h6-10,13-14H,3-5,11-12,15H2,1-2H3
InChIKeyZXSVQZGFYABQBS-UHFFFAOYSA-N
MW487.60 g/mol
LogP4.41
Rot. Bonds8

About 1-[4-methoxy-3-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]ethanone

1-[4-methoxy-3-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]ethanone (PubChem CID 2120514) has the molecular formula C23H25N3O5S2 and a molecular weight of 487.60 g/mol. Its IUPAC name is 1-[4-methoxy-3-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-methoxy-3-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]ethanone
PubChem CID2120514
Molecular FormulaC23H25N3O5S2
Molecular Weight487.60 g/mol
Exact Mass487.12
IUPAC Name1-[4-methoxy-3-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1
InChIInChI=1S/C23H25N3O5S2/c1-16(27)17-9-10-21(30-2)19(13-17)15-32-23-25-24-22(31-23)18-7-6-8-20(14-18)33(28,29)26-11-4-3-5-12-26/h6-10,13-14H,3-5,11-12,15H2,1-2H3
InChIKeyZXSVQZGFYABQBS-UHFFFAOYSA-N
XLogP4.41
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[4-methoxy-3-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]ethanone with MolForge

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Related Compounds

2-[2-(2-methoxyphenoxy)ethylsulfanyl]-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole
CID 55847875
2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
CID 16564937
2-phenyl-5-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 2079865
2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propylphenyl)ethanone
CID 4821264
2-(2-ethoxyethylsulfanyl)-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole
CID 9406828
N-carbamoyl-2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 16537208
N-(2-ethylphenyl)-2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 16537240
2-(5-acetyl-2-methoxyphenyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 17428360
1-[4-methoxy-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]ethanone
CID 55021251
N-(3-acetylphenyl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 648484
4-[2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]benzonitrile
CID 30048334
1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 4828261

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]ethanone?
The IUPAC name of 1-[4-methoxy-3-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]ethanone (CID 2120514) is 1-[4-methoxy-3-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-methoxy-3-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]ethanone?
The canonical SMILES for 1-[4-methoxy-3-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]ethanone is COc1ccc(C(C)=O)cc1CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1.
What is the InChIKey of 1-[4-methoxy-3-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]ethanone?
The InChIKey is ZXSVQZGFYABQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S2/c1-16(27)17-9-10-21(30-2)19(13-17)15-32-23-25-24-22(31-23)18-7-6-8-20(14-18)33(28,29)26-11-4-3-5-12-26/h6-10,13-14H,3-5,11-12,15H2,1-2H3.
What are the key properties of 1-[4-methoxy-3-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]ethanone?
1-[4-methoxy-3-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]ethanone has a molecular weight of 487.60 g/mol, XLogP of 4.41, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]ethanone is sourced from PubChem (CID 2120514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).