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

C20H22F3N3O4S — CID 118013383

IUPAC(1,1-dioxothian-4-yl)-[2-phenyl-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)CC1c1ccccc1
InChIInChI=1S/C20H22F3N3O4S/c21-20(22,23)17-12-18(24-30-17)25-8-9-26(16(13-25)14-4-2-1-3-5-14)19(27)15-6-10-31(28,29)11-7-15/h1-5,12,15-16H,6-11,13H2
InChIKeyLRTICNMQACPQJI-UHFFFAOYSA-N
MW457.47 g/mol
LogP2.91
Rot. Bonds3

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

(1,1-dioxothian-4-yl)-[2-phenyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone (PubChem CID 118013383) has the molecular formula C20H22F3N3O4S and a molecular weight of 457.47 g/mol. Its IUPAC name is (1,1-dioxothian-4-yl)-[2-phenyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxothian-4-yl)-[2-phenyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone
PubChem CID118013383
Molecular FormulaC20H22F3N3O4S
Molecular Weight457.47 g/mol
Exact Mass457.13
IUPAC Name(1,1-dioxothian-4-yl)-[2-phenyl-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)CC1c1ccccc1
InChIInChI=1S/C20H22F3N3O4S/c21-20(22,23)17-12-18(24-30-17)25-8-9-26(16(13-25)14-4-2-1-3-5-14)19(27)15-6-10-31(28,29)11-7-15/h1-5,12,15-16H,6-11,13H2
InChIKeyLRTICNMQACPQJI-UHFFFAOYSA-N
XLogP2.91
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothian-4-yl)-[2-phenyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone?
The IUPAC name of (1,1-dioxothian-4-yl)-[2-phenyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone (CID 118013383) is (1,1-dioxothian-4-yl)-[2-phenyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (1,1-dioxothian-4-yl)-[2-phenyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone?
The canonical SMILES for (1,1-dioxothian-4-yl)-[2-phenyl-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)CC1c1ccccc1.
What is the InChIKey of (1,1-dioxothian-4-yl)-[2-phenyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone?
The InChIKey is LRTICNMQACPQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O4S/c21-20(22,23)17-12-18(24-30-17)25-8-9-26(16(13-25)14-4-2-1-3-5-14)19(27)15-6-10-31(28,29)11-7-15/h1-5,12,15-16H,6-11,13H2.
What are the key properties of (1,1-dioxothian-4-yl)-[2-phenyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone?
(1,1-dioxothian-4-yl)-[2-phenyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone has a molecular weight of 457.47 g/mol, XLogP of 2.91, 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-phenyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 118013383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).