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

C25H29N3O5S — CID 53044991

IUPAC1-[4-[2-(2-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-yl]piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(c2oc(-c3ccccc3OC)nc2S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C25H29N3O5S/c1-4-7-22(29)27-14-16-28(17-15-27)25-24(34(30,31)19-12-10-18(2)11-13-19)26-23(33-25)20-8-5-6-9-21(20)32-3/h5-6,8-13H,4,7,14-17H2,1-3H3
InChIKeyWJNSHBQKGBBTSM-UHFFFAOYSA-N
MW483.59 g/mol
LogP3.94
Rot. Bonds7

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

1-[4-[2-(2-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-yl]piperazin-1-yl]butan-1-one (PubChem CID 53044991) has the molecular formula C25H29N3O5S and a molecular weight of 483.59 g/mol. Its IUPAC name is 1-[4-[2-(2-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-yl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[2-(2-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-yl]piperazin-1-yl]butan-1-one
PubChem CID53044991
Molecular FormulaC25H29N3O5S
Molecular Weight483.59 g/mol
Exact Mass483.18
IUPAC Name1-[4-[2-(2-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-yl]piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(c2oc(-c3ccccc3OC)nc2S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C25H29N3O5S/c1-4-7-22(29)27-14-16-28(17-15-27)25-24(34(30,31)19-12-10-18(2)11-13-19)26-23(33-25)20-8-5-6-9-21(20)32-3/h5-6,8-13H,4,7,14-17H2,1-3H3
InChIKeyWJNSHBQKGBBTSM-UHFFFAOYSA-N
XLogP3.94
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-[2-(2-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-yl]piperazin-1-yl]butan-1-one with MolForge

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Related Compounds

1-[4-[4-(benzenesulfonyl)-2-(2-methoxyphenyl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-methoxyethanone
CID 53048962
5-(azepan-1-yl)-4-(benzenesulfonyl)-2-(2-methoxyphenyl)-1,3-oxazole
CID 1316588
5-(azepan-1-yl)-4-(4-ethoxyphenyl)sulfonyl-2-(2-methoxyphenyl)-1,3-oxazole
CID 18890569
1-[4-[4-(benzenesulfonyl)-2-(3-methylphenyl)-1,3-oxazol-5-yl]piperazin-1-yl]butan-1-one
CID 51045430
1-[4-[4-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-1,3-oxazol-5-yl]piperazin-1-yl]butan-1-one
CID 51045447
1-[4-[2-(3-methylphenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-yl]piperazin-1-yl]propan-1-one
CID 53044992
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
5-(azepan-1-yl)-2-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole
CID 2139834
2-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole
CID 4825667
4-[2-(2-methylphenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-yl]morpholine
CID 1154472
2-(2-chlorophenyl)-4-(4-methoxyphenyl)sulfonyl-5-piperidin-1-yl-1,3-oxazole
CID 18890240

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-yl]piperazin-1-yl]butan-1-one?
The IUPAC name of 1-[4-[2-(2-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-yl]piperazin-1-yl]butan-1-one (CID 53044991) is 1-[4-[2-(2-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-yl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-[2-(2-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-yl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-[2-(2-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-yl]piperazin-1-yl]butan-1-one is CCCC(=O)N1CCN(c2oc(-c3ccccc3OC)nc2S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of 1-[4-[2-(2-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-yl]piperazin-1-yl]butan-1-one?
The InChIKey is WJNSHBQKGBBTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5S/c1-4-7-22(29)27-14-16-28(17-15-27)25-24(34(30,31)19-12-10-18(2)11-13-19)26-23(33-25)20-8-5-6-9-21(20)32-3/h5-6,8-13H,4,7,14-17H2,1-3H3.
What are the key properties of 1-[4-[2-(2-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-yl]piperazin-1-yl]butan-1-one?
1-[4-[2-(2-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-yl]piperazin-1-yl]butan-1-one has a molecular weight of 483.59 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-yl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 53044991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).