1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one

C25H27N3O4S2 — CID 4828261

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
SMILESCC(Sc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C25H27N3O4S2/c1-17(23(29)20-12-11-18-7-5-8-19(18)15-20)33-25-27-26-24(32-25)21-9-6-10-22(16-21)34(30,31)28-13-3-2-4-14-28/h6,9-12,15-17H,2-5,7-8,13-14H2,1H3
InChIKeyLETKYACPMQAVDQ-UHFFFAOYSA-N
MW497.64 g/mol
LogP4.76
Rot. Bonds7

About 1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one

1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one (PubChem CID 4828261) has the molecular formula C25H27N3O4S2 and a molecular weight of 497.64 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
PubChem CID4828261
Molecular FormulaC25H27N3O4S2
Molecular Weight497.64 g/mol
Exact Mass497.14
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
SMILESCC(Sc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C25H27N3O4S2/c1-17(23(29)20-12-11-18-7-5-8-19(18)15-20)33-25-27-26-24(32-25)21-9-6-10-22(16-21)34(30,31)28-13-3-2-4-14-28/h6,9-12,15-17H,2-5,7-8,13-14H2,1H3
InChIKeyLETKYACPMQAVDQ-UHFFFAOYSA-N
XLogP4.76
TPSA93.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one
CID 43027234
(2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7277480
(2S)-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 41072001
(2R)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one
CID 42554777
1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 42986060
(2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 9263980
2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propylphenyl)ethanone
CID 4821264
2-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]sulfanyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole
CID 41199036
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
4-[3-[5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]sulfonylmorpholine
CID 40919693
N-(furan-2-ylmethyl)-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 4847577

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
The IUPAC name of 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) is 1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one is CC(Sc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)C(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
The InChIKey is LETKYACPMQAVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S2/c1-17(23(29)20-12-11-18-7-5-8-19(18)15-20)33-25-27-26-24(32-25)21-9-6-10-22(16-21)34(30,31)28-13-3-2-4-14-28/h6,9-12,15-17H,2-5,7-8,13-14H2,1H3.
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one has a molecular weight of 497.64 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 4828261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).