[3-[2-(benzenesulfonyl)ethyl]-1,2,4-oxadiazol-5-yl]-(4-phenylpiperazin-1-yl)methanone

C21H22N4O4S — CID 53133732

IUPAC[3-[2-(benzenesulfonyl)ethyl]-1,2,4-oxadiazol-5-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(c1nc(CCS(=O)(=O)c2ccccc2)no1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H22N4O4S/c26-21(25-14-12-24(13-15-25)17-7-3-1-4-8-17)20-22-19(23-29-20)11-16-30(27,28)18-9-5-2-6-10-18/h1-10H,11-16H2
InChIKeyBTCSPZUAHLASSR-UHFFFAOYSA-N
MW426.50 g/mol
LogP2.05
Rot. Bonds6

About [3-[2-(benzenesulfonyl)ethyl]-1,2,4-oxadiazol-5-yl]-(4-phenylpiperazin-1-yl)methanone

[3-[2-(benzenesulfonyl)ethyl]-1,2,4-oxadiazol-5-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 53133732) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is [3-[2-(benzenesulfonyl)ethyl]-1,2,4-oxadiazol-5-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-[2-(benzenesulfonyl)ethyl]-1,2,4-oxadiazol-5-yl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID53133732
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name[3-[2-(benzenesulfonyl)ethyl]-1,2,4-oxadiazol-5-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(c1nc(CCS(=O)(=O)c2ccccc2)no1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H22N4O4S/c26-21(25-14-12-24(13-15-25)17-7-3-1-4-8-17)20-22-19(23-29-20)11-16-30(27,28)18-9-5-2-6-10-18/h1-10H,11-16H2
InChIKeyBTCSPZUAHLASSR-UHFFFAOYSA-N
XLogP2.05
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

azepan-1-yl-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]methanone
CID 22579327
[3-[2-(4-chlorophenyl)sulfonylethyl]-1,2,4-oxadiazol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 53133834
ethyl 1-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazole-5-carbonyl]piperidine-4-carboxylate
CID 22579326
3-[2-(benzenesulfonyl)ethyl]-N-(furan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 53133730
3-(4-methylphenyl)sulfonyl-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2265194
3-[2-(benzenesulfonyl)ethyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 53133731
3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one
CID 46354982
N-[2-(benzenesulfonyl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961518
N-benzyl-3-[2-(4-methoxyphenyl)sulfonylethyl]-1,2,4-oxadiazole-5-carboxamide
CID 53133962
3-(4-fluorophenyl)sulfonyl-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 7177743
[3-[4-methyl-3-(4-phenylpiperazin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-5-yl]-morpholin-4-ylmethanone
CID 50823388
3-[2-(4-methylphenyl)sulfonylethyl]-N-(2-pyrrolidin-1-ylethyl)-1,2,4-oxadiazole-5-carboxamide
CID 53133810

Frequently Asked Questions

What is the IUPAC name of [3-[2-(benzenesulfonyl)ethyl]-1,2,4-oxadiazol-5-yl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [3-[2-(benzenesulfonyl)ethyl]-1,2,4-oxadiazol-5-yl]-(4-phenylpiperazin-1-yl)methanone (CID 53133732) is [3-[2-(benzenesulfonyl)ethyl]-1,2,4-oxadiazol-5-yl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-[2-(benzenesulfonyl)ethyl]-1,2,4-oxadiazol-5-yl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [3-[2-(benzenesulfonyl)ethyl]-1,2,4-oxadiazol-5-yl]-(4-phenylpiperazin-1-yl)methanone is O=C(c1nc(CCS(=O)(=O)c2ccccc2)no1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of [3-[2-(benzenesulfonyl)ethyl]-1,2,4-oxadiazol-5-yl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is BTCSPZUAHLASSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c26-21(25-14-12-24(13-15-25)17-7-3-1-4-8-17)20-22-19(23-29-20)11-16-30(27,28)18-9-5-2-6-10-18/h1-10H,11-16H2.
What are the key properties of [3-[2-(benzenesulfonyl)ethyl]-1,2,4-oxadiazol-5-yl]-(4-phenylpiperazin-1-yl)methanone?
[3-[2-(benzenesulfonyl)ethyl]-1,2,4-oxadiazol-5-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 426.50 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(benzenesulfonyl)ethyl]-1,2,4-oxadiazol-5-yl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 53133732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).