(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone

C20H21F4N3O4S — CID 118013295

IUPAC(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2cc(C(F)(F)F)on2)CC1c1ccccc1F
InChIInChI=1S/C20H21F4N3O4S/c21-15-4-2-1-3-14(15)16-12-26(18-11-17(31-25-18)20(22,23)24)7-8-27(16)19(28)13-5-9-32(29,30)10-6-13/h1-4,11,13,16H,5-10,12H2
InChIKeyJYZCWQJSIDETRK-UHFFFAOYSA-N
MW475.46 g/mol
LogP3.05
Rot. Bonds3

About (1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone

(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone (PubChem CID 118013295) has the molecular formula C20H21F4N3O4S and a molecular weight of 475.46 g/mol. Its IUPAC name is (1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone
PubChem CID118013295
Molecular FormulaC20H21F4N3O4S
Molecular Weight475.46 g/mol
Exact Mass475.12
IUPAC Name(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2cc(C(F)(F)F)on2)CC1c1ccccc1F
InChIInChI=1S/C20H21F4N3O4S/c21-15-4-2-1-3-14(15)16-12-26(18-11-17(31-25-18)20(22,23)24)7-8-27(16)19(28)13-5-9-32(29,30)10-6-13/h1-4,11,13,16H,5-10,12H2
InChIKeyJYZCWQJSIDETRK-UHFFFAOYSA-N
XLogP3.05
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.46
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[(2S)-2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[(2R)-2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone
CID 158688725
(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]methanone
CID 118013362
[2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone
CID 158715970
(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone
CID 118013302
(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 118013333
[2-(5-chlorothiophen-2-yl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone
CID 160511276
4-(1,1-dioxothiane-4-carbonyl)-3-(2-fluorophenyl)-N'-hydroxypiperazine-1-carboximidamide
CID 123170342
(1-oxothian-4-yl)-[4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-[5-(trifluoromethyl)thiophen-2-yl]piperazin-1-yl]methanone
CID 138726668
(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)piperazin-1-yl]methanone
CID 118016919
[2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;(1-methylidene-1-oxothian-4-yl)-[2-(5-methyl-1,3-thiazol-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 158715969
[2-(2,3-difluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2,4-difluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone
CID 160855067
[2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone
CID 159602952

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone?
The IUPAC name of (1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone (CID 118013295) is (1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone?
The canonical SMILES for (1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone is O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cc(C(F)(F)F)on2)CC1c1ccccc1F.
What is the InChIKey of (1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone?
The InChIKey is JYZCWQJSIDETRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4N3O4S/c21-15-4-2-1-3-14(15)16-12-26(18-11-17(31-25-18)20(22,23)24)7-8-27(16)19(28)13-5-9-32(29,30)10-6-13/h1-4,11,13,16H,5-10,12H2.
What are the key properties of (1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone?
(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone has a molecular weight of 475.46 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 118013295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).