1-[4-[4-(benzenesulfonyl)-2-(3-methylphenyl)-1,3-oxazol-5-yl]piperazin-1-yl]butan-1-one

C24H27N3O4S — CID 51045430

IUPAC1-[4-[4-(benzenesulfonyl)-2-(3-methylphenyl)-1,3-oxazol-5-yl]piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(c2oc(-c3cccc(C)c3)nc2S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C24H27N3O4S/c1-3-8-21(28)26-13-15-27(16-14-26)24-23(32(29,30)20-11-5-4-6-12-20)25-22(31-24)19-10-7-9-18(2)17-19/h4-7,9-12,17H,3,8,13-16H2,1-2H3
InChIKeyPLCZBZPWHKKMIA-UHFFFAOYSA-N
MW453.56 g/mol
LogP3.93
Rot. Bonds6

About 1-[4-[4-(benzenesulfonyl)-2-(3-methylphenyl)-1,3-oxazol-5-yl]piperazin-1-yl]butan-1-one

1-[4-[4-(benzenesulfonyl)-2-(3-methylphenyl)-1,3-oxazol-5-yl]piperazin-1-yl]butan-1-one (PubChem CID 51045430) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is 1-[4-[4-(benzenesulfonyl)-2-(3-methylphenyl)-1,3-oxazol-5-yl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[4-(benzenesulfonyl)-2-(3-methylphenyl)-1,3-oxazol-5-yl]piperazin-1-yl]butan-1-one
PubChem CID51045430
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Name1-[4-[4-(benzenesulfonyl)-2-(3-methylphenyl)-1,3-oxazol-5-yl]piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(c2oc(-c3cccc(C)c3)nc2S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C24H27N3O4S/c1-3-8-21(28)26-13-15-27(16-14-26)24-23(32(29,30)20-11-5-4-6-12-20)25-22(31-24)19-10-7-9-18(2)17-19/h4-7,9-12,17H,3,8,13-16H2,1-2H3
InChIKeyPLCZBZPWHKKMIA-UHFFFAOYSA-N
XLogP3.93
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[2-(3-methylphenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-yl]piperazin-1-yl]propan-1-one
CID 53044992
4-(benzenesulfonyl)-2-(3-methylphenyl)-5-(4-methylpiperidin-1-yl)-1,3-oxazole
CID 18824804
1-[4-[2-(2-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-yl]piperazin-1-yl]butan-1-one
CID 53044991
2-(3-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole
CID 18825067
4-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)-5-pyrrolidin-1-yl-1,3-oxazole
CID 18824750
1-[4-[4-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-1,3-oxazol-5-yl]piperazin-1-yl]butan-1-one
CID 51045447
4-[4-(benzenesulfonyl)-2-(3-methylphenyl)-1,3-oxazol-5-yl]-2,6-dimethylmorpholine
CID 18824824
1-[4-[4-(benzenesulfonyl)-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 53045026
4-(benzenesulfonyl)-2-(4-methylphenyl)-5-pyrrolidin-1-yl-1,3-oxazole
CID 18824739
1-[4-[4-(4-fluorophenyl)sulfonyl-2-phenyl-1,3-oxazol-5-yl]piperazin-1-yl]-2-methoxyethanone
CID 45032851
1-[4-[4-(benzenesulfonyl)-2-(4-fluorophenyl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-methoxyethanone
CID 53048957
4-[4-(4-chlorophenyl)sulfonyl-2-(3-methylphenyl)-1,3-oxazol-5-yl]morpholine
CID 1206113

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(benzenesulfonyl)-2-(3-methylphenyl)-1,3-oxazol-5-yl]piperazin-1-yl]butan-1-one?
The IUPAC name of 1-[4-[4-(benzenesulfonyl)-2-(3-methylphenyl)-1,3-oxazol-5-yl]piperazin-1-yl]butan-1-one (CID 51045430) is 1-[4-[4-(benzenesulfonyl)-2-(3-methylphenyl)-1,3-oxazol-5-yl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-[4-(benzenesulfonyl)-2-(3-methylphenyl)-1,3-oxazol-5-yl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-[4-(benzenesulfonyl)-2-(3-methylphenyl)-1,3-oxazol-5-yl]piperazin-1-yl]butan-1-one is CCCC(=O)N1CCN(c2oc(-c3cccc(C)c3)nc2S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-[4-(benzenesulfonyl)-2-(3-methylphenyl)-1,3-oxazol-5-yl]piperazin-1-yl]butan-1-one?
The InChIKey is PLCZBZPWHKKMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-3-8-21(28)26-13-15-27(16-14-26)24-23(32(29,30)20-11-5-4-6-12-20)25-22(31-24)19-10-7-9-18(2)17-19/h4-7,9-12,17H,3,8,13-16H2,1-2H3.
What are the key properties of 1-[4-[4-(benzenesulfonyl)-2-(3-methylphenyl)-1,3-oxazol-5-yl]piperazin-1-yl]butan-1-one?
1-[4-[4-(benzenesulfonyl)-2-(3-methylphenyl)-1,3-oxazol-5-yl]piperazin-1-yl]butan-1-one has a molecular weight of 453.56 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(benzenesulfonyl)-2-(3-methylphenyl)-1,3-oxazol-5-yl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 51045430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).