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

C19H19F6N3O4S2 — CID 118013385

IUPAC(1,1-dioxothian-4-yl)-[4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-[5-(trifluoromethyl)thiophen-2-yl]piperazin-1-yl]methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2cc(C(F)(F)F)on2)CC1c1ccc(C(F)(F)F)s1
InChIInChI=1S/C19H19F6N3O4S2/c20-18(21,22)14-9-16(26-32-14)27-5-6-28(17(29)11-3-7-34(30,31)8-4-11)12(10-27)13-1-2-15(33-13)19(23,24)25/h1-2,9,11-12H,3-8,10H2
InChIKeyMROWDYIIAGAOQZ-UHFFFAOYSA-N
MW531.50 g/mol
LogP3.99
Rot. Bonds3

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

(1,1-dioxothian-4-yl)-[4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-[5-(trifluoromethyl)thiophen-2-yl]piperazin-1-yl]methanone (PubChem CID 118013385) has the molecular formula C19H19F6N3O4S2 and a molecular weight of 531.50 g/mol. Its IUPAC name is (1,1-dioxothian-4-yl)-[4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-[5-(trifluoromethyl)thiophen-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxothian-4-yl)-[4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-[5-(trifluoromethyl)thiophen-2-yl]piperazin-1-yl]methanone
PubChem CID118013385
Molecular FormulaC19H19F6N3O4S2
Molecular Weight531.50 g/mol
Exact Mass531.07
IUPAC Name(1,1-dioxothian-4-yl)-[4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-[5-(trifluoromethyl)thiophen-2-yl]piperazin-1-yl]methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2cc(C(F)(F)F)on2)CC1c1ccc(C(F)(F)F)s1
InChIInChI=1S/C19H19F6N3O4S2/c20-18(21,22)14-9-16(26-32-14)27-5-6-28(17(29)11-3-7-34(30,31)8-4-11)12(10-27)13-1-2-15(33-13)19(23,24)25/h1-2,9,11-12H,3-8,10H2
InChIKeyMROWDYIIAGAOQZ-UHFFFAOYSA-N
XLogP3.99
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.50
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1,1-dioxothian-4-yl)-[4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-[5-(trifluoromethyl)thiophen-2-yl]piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothian-4-yl)-[4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-[5-(trifluoromethyl)thiophen-2-yl]piperazin-1-yl]methanone?
The IUPAC name of (1,1-dioxothian-4-yl)-[4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-[5-(trifluoromethyl)thiophen-2-yl]piperazin-1-yl]methanone (CID 118013385) is (1,1-dioxothian-4-yl)-[4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-[5-(trifluoromethyl)thiophen-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (1,1-dioxothian-4-yl)-[4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-[5-(trifluoromethyl)thiophen-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for (1,1-dioxothian-4-yl)-[4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-[5-(trifluoromethyl)thiophen-2-yl]piperazin-1-yl]methanone is O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cc(C(F)(F)F)on2)CC1c1ccc(C(F)(F)F)s1.
What is the InChIKey of (1,1-dioxothian-4-yl)-[4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-[5-(trifluoromethyl)thiophen-2-yl]piperazin-1-yl]methanone?
The InChIKey is MROWDYIIAGAOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F6N3O4S2/c20-18(21,22)14-9-16(26-32-14)27-5-6-28(17(29)11-3-7-34(30,31)8-4-11)12(10-27)13-1-2-15(33-13)19(23,24)25/h1-2,9,11-12H,3-8,10H2.
What are the key properties of (1,1-dioxothian-4-yl)-[4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-[5-(trifluoromethyl)thiophen-2-yl]piperazin-1-yl]methanone?
(1,1-dioxothian-4-yl)-[4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-[5-(trifluoromethyl)thiophen-2-yl]piperazin-1-yl]methanone has a molecular weight of 531.50 g/mol, XLogP of 3.99, 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)-[4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-[5-(trifluoromethyl)thiophen-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 118013385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).