(3,5-dimethyl-1,2-oxazol-4-yl)-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]methanone

C17H20FN3O4S — CID 110646737

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCN(C(=O)c2c(C)noc2C)CC1
InChIInChI=1S/C17H20FN3O4S/c1-11-10-14(18)4-5-15(11)26(23,24)21-8-6-20(7-9-21)17(22)16-12(2)19-25-13(16)3/h4-5,10H,6-9H2,1-3H3
InChIKeyLQJXRTFBAJKGMT-UHFFFAOYSA-N
MW381.43 g/mol
LogP1.89
Rot. Bonds3

About (3,5-dimethyl-1,2-oxazol-4-yl)-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]methanone

(3,5-dimethyl-1,2-oxazol-4-yl)-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 110646737) has the molecular formula C17H20FN3O4S and a molecular weight of 381.43 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID110646737
Molecular FormulaC17H20FN3O4S
Molecular Weight381.43 g/mol
Exact Mass381.12
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCN(C(=O)c2c(C)noc2C)CC1
InChIInChI=1S/C17H20FN3O4S/c1-11-10-14(18)4-5-15(11)26(23,24)21-8-6-20(7-9-21)17(22)16-12(2)19-25-13(16)3/h4-5,10H,6-9H2,1-3H3
InChIKeyLQJXRTFBAJKGMT-UHFFFAOYSA-N
XLogP1.89
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 55605219
[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone
CID 24980622
methyl 4-(4-fluoro-2-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818500
(2,4-difluorophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
CID 9150819
[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 110646741
1,4-bis[(4-fluoro-2-methylphenyl)sulfonyl]-1,4-diazepane
CID 52559280
[4-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone
CID 110810478
(2-bromo-5-fluorophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone
CID 41362911
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone
CID 9156672
(3,5-dimethyl-1,2-oxazol-4-yl)-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 110646744
[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 4807276
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone
CID 27364713

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]methanone (CID 110646737) is (3,5-dimethyl-1,2-oxazol-4-yl)-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]methanone is Cc1cc(F)ccc1S(=O)(=O)N1CCN(C(=O)c2c(C)noc2C)CC1.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is LQJXRTFBAJKGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O4S/c1-11-10-14(18)4-5-15(11)26(23,24)21-8-6-20(7-9-21)17(22)16-12(2)19-25-13(16)3/h4-5,10H,6-9H2,1-3H3.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]methanone?
(3,5-dimethyl-1,2-oxazol-4-yl)-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 381.43 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 110646737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).