(1,1-dioxo-1,4-thiazinan-4-yl)-[3-[5-[[1-(trifluoromethyl)cyclopropyl]methylamino]pyrazin-2-yl]azetidin-1-yl]methanone

C17H22F3N5O3S — CID 176956751

IUPAC(1,1-dioxo-1,4-thiazinan-4-yl)-[3-[5-[[1-(trifluoromethyl)cyclopropyl]methylamino]pyrazin-2-yl]azetidin-1-yl]methanone
SMILESO=C(N1CCS(=O)(=O)CC1)N1CC(c2cnc(NCC3(C(F)(F)F)CC3)cn2)C1
InChIInChI=1S/C17H22F3N5O3S/c18-17(19,20)16(1-2-16)11-23-14-8-21-13(7-22-14)12-9-25(10-12)15(26)24-3-5-29(27,28)6-4-24/h7-8,12H,1-6,9-11H2,(H,22,23)
InChIKeyQGDFGYBXDJMAPQ-UHFFFAOYSA-N
MW433.46 g/mol
LogP1.48
Rot. Bonds4

About (1,1-dioxo-1,4-thiazinan-4-yl)-[3-[5-[[1-(trifluoromethyl)cyclopropyl]methylamino]pyrazin-2-yl]azetidin-1-yl]methanone

(1,1-dioxo-1,4-thiazinan-4-yl)-[3-[5-[[1-(trifluoromethyl)cyclopropyl]methylamino]pyrazin-2-yl]azetidin-1-yl]methanone (PubChem CID 176956751) has the molecular formula C17H22F3N5O3S and a molecular weight of 433.46 g/mol. Its IUPAC name is (1,1-dioxo-1,4-thiazinan-4-yl)-[3-[5-[[1-(trifluoromethyl)cyclopropyl]methylamino]pyrazin-2-yl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxo-1,4-thiazinan-4-yl)-[3-[5-[[1-(trifluoromethyl)cyclopropyl]methylamino]pyrazin-2-yl]azetidin-1-yl]methanone
PubChem CID176956751
Molecular FormulaC17H22F3N5O3S
Molecular Weight433.46 g/mol
Exact Mass433.14
IUPAC Name(1,1-dioxo-1,4-thiazinan-4-yl)-[3-[5-[[1-(trifluoromethyl)cyclopropyl]methylamino]pyrazin-2-yl]azetidin-1-yl]methanone
SMILESO=C(N1CCS(=O)(=O)CC1)N1CC(c2cnc(NCC3(C(F)(F)F)CC3)cn2)C1
InChIInChI=1S/C17H22F3N5O3S/c18-17(19,20)16(1-2-16)11-23-14-8-21-13(7-22-14)12-9-25(10-12)15(26)24-3-5-29(27,28)6-4-24/h7-8,12H,1-6,9-11H2,(H,22,23)
InChIKeyQGDFGYBXDJMAPQ-UHFFFAOYSA-N
XLogP1.48
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 51.48
H-Bond Donors ≤ 51
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)-[3-[5-[[1-(trifluoromethyl)cyclopropyl]methylamino]pyrazin-2-yl]azetidin-1-yl]methanone?
The IUPAC name of (1,1-dioxo-1,4-thiazinan-4-yl)-[3-[5-[[1-(trifluoromethyl)cyclopropyl]methylamino]pyrazin-2-yl]azetidin-1-yl]methanone (CID 176956751) is (1,1-dioxo-1,4-thiazinan-4-yl)-[3-[5-[[1-(trifluoromethyl)cyclopropyl]methylamino]pyrazin-2-yl]azetidin-1-yl]methanone.
What is the SMILES notation for (1,1-dioxo-1,4-thiazinan-4-yl)-[3-[5-[[1-(trifluoromethyl)cyclopropyl]methylamino]pyrazin-2-yl]azetidin-1-yl]methanone?
The canonical SMILES for (1,1-dioxo-1,4-thiazinan-4-yl)-[3-[5-[[1-(trifluoromethyl)cyclopropyl]methylamino]pyrazin-2-yl]azetidin-1-yl]methanone is O=C(N1CCS(=O)(=O)CC1)N1CC(c2cnc(NCC3(C(F)(F)F)CC3)cn2)C1.
What is the InChIKey of (1,1-dioxo-1,4-thiazinan-4-yl)-[3-[5-[[1-(trifluoromethyl)cyclopropyl]methylamino]pyrazin-2-yl]azetidin-1-yl]methanone?
The InChIKey is QGDFGYBXDJMAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N5O3S/c18-17(19,20)16(1-2-16)11-23-14-8-21-13(7-22-14)12-9-25(10-12)15(26)24-3-5-29(27,28)6-4-24/h7-8,12H,1-6,9-11H2,(H,22,23).
What are the key properties of (1,1-dioxo-1,4-thiazinan-4-yl)-[3-[5-[[1-(trifluoromethyl)cyclopropyl]methylamino]pyrazin-2-yl]azetidin-1-yl]methanone?
(1,1-dioxo-1,4-thiazinan-4-yl)-[3-[5-[[1-(trifluoromethyl)cyclopropyl]methylamino]pyrazin-2-yl]azetidin-1-yl]methanone has a molecular weight of 433.46 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 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)-[3-[5-[[1-(trifluoromethyl)cyclopropyl]methylamino]pyrazin-2-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 176956751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).