(1,1-dioxo-1,4-thiazinan-4-yl)-[3-[3-(trifluoromethoxy)anilino]-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]methanone

C23H24F3N3O4S — CID 56651000

IUPAC(1,1-dioxo-1,4-thiazinan-4-yl)-[3-[3-(trifluoromethoxy)anilino]-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]methanone
SMILESO=C(c1cnc(Nc2cccc(OC(F)(F)F)c2)c2c1C1CCC2CC1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C23H24F3N3O4S/c24-23(25,26)33-17-3-1-2-16(12-17)28-21-20-15-6-4-14(5-7-15)19(20)18(13-27-21)22(30)29-8-10-34(31,32)11-9-29/h1-3,12-15H,4-11H2,(H,27,28)
InChIKeyBYGGJQFYQCQJEI-UHFFFAOYSA-N
MW495.52 g/mol
LogP4.35
Rot. Bonds4

About (1,1-dioxo-1,4-thiazinan-4-yl)-[3-[3-(trifluoromethoxy)anilino]-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]methanone

(1,1-dioxo-1,4-thiazinan-4-yl)-[3-[3-(trifluoromethoxy)anilino]-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]methanone (PubChem CID 56651000) has the molecular formula C23H24F3N3O4S and a molecular weight of 495.52 g/mol. Its IUPAC name is (1,1-dioxo-1,4-thiazinan-4-yl)-[3-[3-(trifluoromethoxy)anilino]-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxo-1,4-thiazinan-4-yl)-[3-[3-(trifluoromethoxy)anilino]-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]methanone
PubChem CID56651000
Molecular FormulaC23H24F3N3O4S
Molecular Weight495.52 g/mol
Exact Mass495.14
IUPAC Name(1,1-dioxo-1,4-thiazinan-4-yl)-[3-[3-(trifluoromethoxy)anilino]-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]methanone
SMILESO=C(c1cnc(Nc2cccc(OC(F)(F)F)c2)c2c1C1CCC2CC1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C23H24F3N3O4S/c24-23(25,26)33-17-3-1-2-16(12-17)28-21-20-15-6-4-14(5-7-15)19(20)18(13-27-21)22(30)29-8-10-34(31,32)11-9-29/h1-3,12-15H,4-11H2,(H,27,28)
InChIKeyBYGGJQFYQCQJEI-UHFFFAOYSA-N
XLogP4.35
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.52
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1,1-dioxo-1,4-thiazinan-4-yl)-[3-[3-(trifluoromethoxy)anilino]-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]methanone with MolForge

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Related Compounds

(1,1-dioxo-1,4-thiazinan-4-yl)-[3-(4-fluoro-3-methylanilino)-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]methanone;hydrochloride
CID 162325660
(1,1-dihydroxy-1,4-thiazinan-4-yl)-[1-methyl-4-[3-(trifluoromethoxy)anilino]pyrrolo[3,2-c]pyridin-7-yl]methanone
CID 68867378
(1,1-dioxo-1,4-thiazinan-4-yl)-[6-(3-methoxyanilino)-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl]methanone;hydrochloride
CID 159526649
(1R)-3-(3-chloroanilino)-4-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-6-carboxylic acid
CID 163563416
[2-amino-4-(trifluoromethoxy)phenyl]-[4-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]methanone
CID 162749290
5-cyclopropyl-2-[[1-methyl-7-[3-(trifluoromethoxy)phenyl]indol-5-yl]amino]pyridine-3-carboxylic acid
CID 90152726
[4-(3-chloro-4-fluoroanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;hydrochloride
CID 68868926
3-bromo-5-methyl-N-[3-(trifluoromethoxy)phenyl]pyridin-2-amine
CID 105367581
4-cyclopropyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoic acid
CID 143761378
4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-4,5-diamine
CID 79915945
6-methyl-N-(oxan-4-ylmethyl)-1-[3-(trifluoromethoxy)anilino]pyrrolo[1,2-a]pyrazine-4-carboxamide
CID 24739686
methyl 7-methyl-4-[3-(trifluoromethoxy)anilino]-1,8-naphthyridine-3-carboxylate
CID 53132058

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-1,4-thiazinan-4-yl)-[3-[3-(trifluoromethoxy)anilino]-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]methanone?
The IUPAC name of (1,1-dioxo-1,4-thiazinan-4-yl)-[3-[3-(trifluoromethoxy)anilino]-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]methanone (CID 56651000) is (1,1-dioxo-1,4-thiazinan-4-yl)-[3-[3-(trifluoromethoxy)anilino]-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]methanone.
What is the SMILES notation for (1,1-dioxo-1,4-thiazinan-4-yl)-[3-[3-(trifluoromethoxy)anilino]-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]methanone?
The canonical SMILES for (1,1-dioxo-1,4-thiazinan-4-yl)-[3-[3-(trifluoromethoxy)anilino]-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]methanone is O=C(c1cnc(Nc2cccc(OC(F)(F)F)c2)c2c1C1CCC2CC1)N1CCS(=O)(=O)CC1.
What is the InChIKey of (1,1-dioxo-1,4-thiazinan-4-yl)-[3-[3-(trifluoromethoxy)anilino]-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]methanone?
The InChIKey is BYGGJQFYQCQJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O4S/c24-23(25,26)33-17-3-1-2-16(12-17)28-21-20-15-6-4-14(5-7-15)19(20)18(13-27-21)22(30)29-8-10-34(31,32)11-9-29/h1-3,12-15H,4-11H2,(H,27,28).
What are the key properties of (1,1-dioxo-1,4-thiazinan-4-yl)-[3-[3-(trifluoromethoxy)anilino]-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]methanone?
(1,1-dioxo-1,4-thiazinan-4-yl)-[3-[3-(trifluoromethoxy)anilino]-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]methanone has a molecular weight of 495.52 g/mol, XLogP of 4.35, 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-[3-(trifluoromethoxy)anilino]-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]methanone is sourced from PubChem (CID 56651000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).