(1,1-dioxo-1,4-thiazinan-4-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone

C20H16F3N3O4S — CID 118273816

IUPAC(1,1-dioxo-1,4-thiazinan-4-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone
SMILESO=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C20H16F3N3O4S/c21-20(22,23)14-2-6-18(24-12-14)30-15-3-5-16-13(11-15)1-4-17(25-16)19(27)26-7-9-31(28,29)10-8-26/h1-6,11-12H,7-10H2
InChIKeyYTWRGUWDYDANJN-UHFFFAOYSA-N
MW451.43 g/mol
LogP3.31
Rot. Bonds3

About (1,1-dioxo-1,4-thiazinan-4-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone

(1,1-dioxo-1,4-thiazinan-4-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone (PubChem CID 118273816) has the molecular formula C20H16F3N3O4S and a molecular weight of 451.43 g/mol. Its IUPAC name is (1,1-dioxo-1,4-thiazinan-4-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxo-1,4-thiazinan-4-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone
PubChem CID118273816
Molecular FormulaC20H16F3N3O4S
Molecular Weight451.43 g/mol
Exact Mass451.08
IUPAC Name(1,1-dioxo-1,4-thiazinan-4-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone
SMILESO=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C20H16F3N3O4S/c21-20(22,23)14-2-6-18(24-12-14)30-15-3-5-16-13(11-15)1-4-17(25-16)19(27)26-7-9-31(28,29)10-8-26/h1-6,11-12H,7-10H2
InChIKeyYTWRGUWDYDANJN-UHFFFAOYSA-N
XLogP3.31
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-1,4-thiazinan-4-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?
The IUPAC name of (1,1-dioxo-1,4-thiazinan-4-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone (CID 118273816) is (1,1-dioxo-1,4-thiazinan-4-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone.
What is the SMILES notation for (1,1-dioxo-1,4-thiazinan-4-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?
The canonical SMILES for (1,1-dioxo-1,4-thiazinan-4-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone is O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCS(=O)(=O)CC1.
What is the InChIKey of (1,1-dioxo-1,4-thiazinan-4-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?
The InChIKey is YTWRGUWDYDANJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O4S/c21-20(22,23)14-2-6-18(24-12-14)30-15-3-5-16-13(11-15)1-4-17(25-16)19(27)26-7-9-31(28,29)10-8-26/h1-6,11-12H,7-10H2.
What are the key properties of (1,1-dioxo-1,4-thiazinan-4-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?
(1,1-dioxo-1,4-thiazinan-4-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone has a molecular weight of 451.43 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-1,4-thiazinan-4-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone is sourced from PubChem (CID 118273816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).