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

C19H19F6N3O3S2 — CID 138726668

IUPAC(1-oxothian-4-yl)-[4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-[5-(trifluoromethyl)thiophen-2-yl]piperazin-1-yl]methanone
SMILESO=C(C1CCS(=O)CC1)N1CCN(c2cc(C(F)(F)F)on2)CC1c1ccc(C(F)(F)F)s1
InChIInChI=1S/C19H19F6N3O3S2/c20-18(21,22)14-9-16(26-31-14)27-5-6-28(17(29)11-3-7-33(30)8-4-11)12(10-27)13-1-2-15(32-13)19(23,24)25/h1-2,9,11-12H,3-8,10H2
InChIKeyACBGZWVCJOJUFO-UHFFFAOYSA-N
MW515.50 g/mol
LogP4.32
Rot. Bonds3

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

(1-oxothian-4-yl)-[4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-[5-(trifluoromethyl)thiophen-2-yl]piperazin-1-yl]methanone (PubChem CID 138726668) has the molecular formula C19H19F6N3O3S2 and a molecular weight of 515.50 g/mol. Its IUPAC name is (1-oxothian-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-oxothian-4-yl)-[4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-[5-(trifluoromethyl)thiophen-2-yl]piperazin-1-yl]methanone
PubChem CID138726668
Molecular FormulaC19H19F6N3O3S2
Molecular Weight515.50 g/mol
Exact Mass515.08
IUPAC Name(1-oxothian-4-yl)-[4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-[5-(trifluoromethyl)thiophen-2-yl]piperazin-1-yl]methanone
SMILESO=C(C1CCS(=O)CC1)N1CCN(c2cc(C(F)(F)F)on2)CC1c1ccc(C(F)(F)F)s1
InChIInChI=1S/C19H19F6N3O3S2/c20-18(21,22)14-9-16(26-31-14)27-5-6-28(17(29)11-3-7-33(30)8-4-11)12(10-27)13-1-2-15(32-13)19(23,24)25/h1-2,9,11-12H,3-8,10H2
InChIKeyACBGZWVCJOJUFO-UHFFFAOYSA-N
XLogP4.32
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.50
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-oxothian-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-oxothian-4-yl)-[4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-[5-(trifluoromethyl)thiophen-2-yl]piperazin-1-yl]methanone (CID 138726668) is (1-oxothian-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-oxothian-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-oxothian-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)CC1)N1CCN(c2cc(C(F)(F)F)on2)CC1c1ccc(C(F)(F)F)s1.
What is the InChIKey of (1-oxothian-4-yl)-[4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-[5-(trifluoromethyl)thiophen-2-yl]piperazin-1-yl]methanone?
The InChIKey is ACBGZWVCJOJUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F6N3O3S2/c20-18(21,22)14-9-16(26-31-14)27-5-6-28(17(29)11-3-7-33(30)8-4-11)12(10-27)13-1-2-15(32-13)19(23,24)25/h1-2,9,11-12H,3-8,10H2.
What are the key properties of (1-oxothian-4-yl)-[4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-[5-(trifluoromethyl)thiophen-2-yl]piperazin-1-yl]methanone?
(1-oxothian-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 515.50 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxothian-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 138726668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).