2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone

C19H20N4O4S2 — CID 2086728

IUPAC2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
SMILESO=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)c1ccc[nH]1
InChIInChI=1S/C19H20N4O4S2/c24-17(16-8-5-9-20-16)13-28-19-22-21-18(27-19)14-6-4-7-15(12-14)29(25,26)23-10-2-1-3-11-23/h4-9,12,20H,1-3,10-11,13H2
InChIKeyXSZUHKUDOYJAQQ-UHFFFAOYSA-N
MW432.53 g/mol
LogP3.21
Rot. Bonds7

About 2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone

2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone (PubChem CID 2086728) has the molecular formula C19H20N4O4S2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
PubChem CID2086728
Molecular FormulaC19H20N4O4S2
Molecular Weight432.53 g/mol
Exact Mass432.09
IUPAC Name2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
SMILESO=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)c1ccc[nH]1
InChIInChI=1S/C19H20N4O4S2/c24-17(16-8-5-9-20-16)13-28-19-22-21-18(27-19)14-6-4-7-15(12-14)29(25,26)23-10-2-1-3-11-23/h4-9,12,20H,1-3,10-11,13H2
InChIKeyXSZUHKUDOYJAQQ-UHFFFAOYSA-N
XLogP3.21
TPSA109.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N,N-diethyl-3-[5-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide
CID 2081224
(5-Pyridin-4-yl-1,3,4-oxadiazol-2-yl)-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 2333827
3-[5-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide
CID 2547173
3-{5-[4-(4-Methyl-piperidine-1-sulfonyl)-phenyl]-[1,3,4]oxadiazol-2-ylsulfanylmethyl}-pyridine
CID 645586
3-[5-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide
CID 2081136
3-[5-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide
CID 2394359
1-(1H-indol-3-yl)-2-[[5-(4-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 3178108
3-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide
CID 135558334
N-[2-(dimethylamino)ethyl]-5-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-1H-pyrrole-3-sulfonamide
CID 136142280
4-({5-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-1H-pyrrol-3-yl}sulfonyl)morpholine
CID 136142281
1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 67152731
2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 7300657

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone?
The IUPAC name of 2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone (CID 2086728) is 2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone is O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)c1ccc[nH]1.
What is the InChIKey of 2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone?
The InChIKey is XSZUHKUDOYJAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S2/c24-17(16-8-5-9-20-16)13-28-19-22-21-18(27-19)14-6-4-7-15(12-14)29(25,26)23-10-2-1-3-11-23/h4-9,12,20H,1-3,10-11,13H2.
What are the key properties of 2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone?
2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone has a molecular weight of 432.53 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 2086728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).