3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one

C20H27N3O4S — CID 8638640

IUPAC3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3c(C)noc3C)CC2)c(C)c1
InChIInChI=1S/C20H27N3O4S/c1-14-5-7-19(15(2)13-14)28(25,26)23-11-9-22(10-12-23)20(24)8-6-18-16(3)21-27-17(18)4/h5,7,13H,6,8-12H2,1-4H3
InChIKeyCDMKCAAKQKOOSY-UHFFFAOYSA-N
MW405.52 g/mol
LogP2.37
Rot. Bonds5

About 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one

3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one (PubChem CID 8638640) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
PubChem CID8638640
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3c(C)noc3C)CC2)c(C)c1
InChIInChI=1S/C20H27N3O4S/c1-14-5-7-19(15(2)13-14)28(25,26)23-11-9-22(10-12-23)20(24)8-6-18-16(3)21-27-17(18)4/h5,7,13H,6,8-12H2,1-4H3
InChIKeyCDMKCAAKQKOOSY-UHFFFAOYSA-N
XLogP2.37
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 8638751
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
CID 46634625
1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 8639300
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 8574219
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 8639159
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 18121547
[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone
CID 24980622
[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone
CID 38408302
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(5-morpholin-4-ylsulfonyl-2-pyridinyl)piperazin-1-yl]propan-1-one
CID 24598601
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone
CID 55755215
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)propan-1-one
CID 9254485
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-propoxyethanone
CID 48651964

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
The IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one (CID 8638640) is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3c(C)noc3C)CC2)c(C)c1.
What is the InChIKey of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
The InChIKey is CDMKCAAKQKOOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-14-5-7-19(15(2)13-14)28(25,26)23-11-9-22(10-12-23)20(24)8-6-18-16(3)21-27-17(18)4/h5,7,13H,6,8-12H2,1-4H3.
What are the key properties of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one has a molecular weight of 405.52 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 8638640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).