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

C19H20F4N4O4S — CID 118013362

IUPAC(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2nnc(C(F)(F)F)o2)CC1c1ccccc1F
InChIInChI=1S/C19H20F4N4O4S/c20-14-4-2-1-3-13(14)15-11-26(18-25-24-17(31-18)19(21,22)23)7-8-27(15)16(28)12-5-9-32(29,30)10-6-12/h1-4,12,15H,5-11H2
InChIKeyYKPCVQZVFALIBJ-UHFFFAOYSA-N
MW476.45 g/mol
LogP2.44
Rot. Bonds3

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

(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]methanone (PubChem CID 118013362) has the molecular formula C19H20F4N4O4S and a molecular weight of 476.45 g/mol. Its IUPAC name is (1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]methanone
PubChem CID118013362
Molecular FormulaC19H20F4N4O4S
Molecular Weight476.45 g/mol
Exact Mass476.11
IUPAC Name(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2nnc(C(F)(F)F)o2)CC1c1ccccc1F
InChIInChI=1S/C19H20F4N4O4S/c20-14-4-2-1-3-13(14)15-11-26(18-25-24-17(31-18)19(21,22)23)7-8-27(15)16(28)12-5-9-32(29,30)10-6-12/h1-4,12,15H,5-11H2
InChIKeyYKPCVQZVFALIBJ-UHFFFAOYSA-N
XLogP2.44
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.45
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone
CID 118013295
(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 118013333
(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone
CID 118013302
4-(1,1-dioxothiane-4-carbonyl)-3-(2-fluorophenyl)-N'-hydroxypiperazine-1-carboximidamide
CID 123170342
(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)piperazin-1-yl]methanone
CID 118016919
[4-(1,3-benzoxazol-2-yl)-2-phenylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
CID 118013367
(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]methanone
CID 118013306
[4-[4-(1,1-difluoroethyl)phenyl]-2-phenylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
CID 138726624
(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 118013358
[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)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]methanone?
The IUPAC name of (1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]methanone (CID 118013362) is (1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for (1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]methanone is O=C(C1CCS(=O)(=O)CC1)N1CCN(c2nnc(C(F)(F)F)o2)CC1c1ccccc1F.
What is the InChIKey of (1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]methanone?
The InChIKey is YKPCVQZVFALIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F4N4O4S/c20-14-4-2-1-3-13(14)15-11-26(18-25-24-17(31-18)19(21,22)23)7-8-27(15)16(28)12-5-9-32(29,30)10-6-12/h1-4,12,15H,5-11H2.
What are the key properties of (1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]methanone?
(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]methanone has a molecular weight of 476.45 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 118013362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).