[4-(benzenesulfonyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]-cyclopropylmethanone

C22H22N4O4S — CID 44783720

IUPAC[4-(benzenesulfonyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCN(S(=O)(=O)c2ccccc2)CC1c1nc(-c2ccccc2)no1
InChIInChI=1S/C22H22N4O4S/c27-22(17-11-12-17)26-14-13-25(31(28,29)18-9-5-2-6-10-18)15-19(26)21-23-20(24-30-21)16-7-3-1-4-8-16/h1-10,17,19H,11-15H2
InChIKeyVKPFIPXEXGLYDB-UHFFFAOYSA-N
MW438.51 g/mol
LogP2.72
Rot. Bonds5

About [4-(benzenesulfonyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]-cyclopropylmethanone

[4-(benzenesulfonyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]-cyclopropylmethanone (PubChem CID 44783720) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is [4-(benzenesulfonyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[4-(benzenesulfonyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]-cyclopropylmethanone
PubChem CID44783720
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name[4-(benzenesulfonyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCN(S(=O)(=O)c2ccccc2)CC1c1nc(-c2ccccc2)no1
InChIInChI=1S/C22H22N4O4S/c27-22(17-11-12-17)26-14-13-25(31(28,29)18-9-5-2-6-10-18)15-19(26)21-23-20(24-30-21)16-7-3-1-4-8-16/h1-10,17,19H,11-15H2
InChIKeyVKPFIPXEXGLYDB-UHFFFAOYSA-N
XLogP2.72
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 129421156
cyclopentyl-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 42765321
cyclopropyl-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]methanone
CID 44783596
[(2R)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 93071671
(9-amino-3-bicyclo[3.3.1]nonanyl)-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone;hydrochloride
CID 120992144
5-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 1456856
5-[1-(benzenesulfonyl)piperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 3225890
5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-3-phenyl-1,2,4-oxadiazole
CID 46350393
cyclopropyl-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 3364840
[2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 53206099
cyclopropyl-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 42760653
5-[1-(benzenesulfonyl)azetidin-3-yl]-3-(3-chlorophenyl)-1,2,4-oxadiazole
CID 121095496

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]-cyclopropylmethanone?
The IUPAC name of [4-(benzenesulfonyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]-cyclopropylmethanone (CID 44783720) is [4-(benzenesulfonyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [4-(benzenesulfonyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [4-(benzenesulfonyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]-cyclopropylmethanone is O=C(C1CC1)N1CCN(S(=O)(=O)c2ccccc2)CC1c1nc(-c2ccccc2)no1.
What is the InChIKey of [4-(benzenesulfonyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]-cyclopropylmethanone?
The InChIKey is VKPFIPXEXGLYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c27-22(17-11-12-17)26-14-13-25(31(28,29)18-9-5-2-6-10-18)15-19(26)21-23-20(24-30-21)16-7-3-1-4-8-16/h1-10,17,19H,11-15H2.
What are the key properties of [4-(benzenesulfonyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]-cyclopropylmethanone?
[4-(benzenesulfonyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]-cyclopropylmethanone has a molecular weight of 438.51 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 44783720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).