3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one

C24H28N4O4S — CID 22579433

IUPAC3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one
SMILESCc1cccc(N2CCN(C(=O)CCc3nc(CS(=O)(=O)c4ccccc4)no3)CC2C)c1
InChIInChI=1S/C24H28N4O4S/c1-18-7-6-8-20(15-18)28-14-13-27(16-19(28)2)24(29)12-11-23-25-22(26-32-23)17-33(30,31)21-9-4-3-5-10-21/h3-10,15,19H,11-14,16-17H2,1-2H3
InChIKeyXQQBKGZWZDLIJG-UHFFFAOYSA-N
MW468.58 g/mol
LogP3.02
Rot. Bonds7

About 3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one

3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one (PubChem CID 22579433) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is 3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one
PubChem CID22579433
Molecular FormulaC24H28N4O4S
Molecular Weight468.58 g/mol
Exact Mass468.18
IUPAC Name3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one
SMILESCc1cccc(N2CCN(C(=O)CCc3nc(CS(=O)(=O)c4ccccc4)no3)CC2C)c1
InChIInChI=1S/C24H28N4O4S/c1-18-7-6-8-20(15-18)28-14-13-27(16-19(28)2)24(29)12-11-23-25-22(26-32-23)17-33(30,31)21-9-4-3-5-10-21/h3-10,15,19H,11-14,16-17H2,1-2H3
InChIKeyXQQBKGZWZDLIJG-UHFFFAOYSA-N
XLogP3.02
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one
CID 46354982
3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-morpholin-4-ylpropan-1-one
CID 46354987
3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one
CID 46354995
5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-oxopentanoic acid
CID 134069407
1-(2,3-dihydroindol-1-yl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-one
CID 50801330
N-[3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]thiophene-2-sulfonamide
CID 15995654
(1R,2R,6S,7R)-4-[3-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98177234
3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 36755784
4-(benzenesulfonyl)-2-methyl-1-(3-methylphenyl)piperazine
CID 3406889
1-ethyl-4-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]quinoxaline-2,3-dione
CID 92752267
3-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 22423403
3-methyl-1-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]quinoxalin-2-one
CID 46295476

Frequently Asked Questions

What is the IUPAC name of 3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one (CID 22579433) is 3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one is Cc1cccc(N2CCN(C(=O)CCc3nc(CS(=O)(=O)c4ccccc4)no3)CC2C)c1.
What is the InChIKey of 3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is XQQBKGZWZDLIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-18-7-6-8-20(15-18)28-14-13-27(16-19(28)2)24(29)12-11-23-25-22(26-32-23)17-33(30,31)21-9-4-3-5-10-21/h3-10,15,19H,11-14,16-17H2,1-2H3.
What are the key properties of 3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one?
3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 468.58 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 22579433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).