(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

C23H28ClN3O4S — CID 159526649

IUPAC(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
SMILESCOc1cccc(Nc2cnc(C(=O)N3CCS(=O)(=O)CC3)c3c2C2CCC3CC2)c1.Cl
InChIInChI=1S/C23H27N3O4S.ClH/c1-30-18-4-2-3-17(13-18)25-19-14-24-22(21-16-7-5-15(6-8-16)20(19)21)23(27)26-9-11-31(28,29)12-10-26;/h2-4,13-16,25H,5-12H2,1H3;1H
InChIKeyYDMMYBXPEHIFMP-UHFFFAOYSA-N
MW478.01 g/mol
LogP3.88
Rot. Bonds4

About (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

(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 (PubChem CID 159526649) has the molecular formula C23H28ClN3O4S and a molecular weight of 478.01 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159526649
Molecular FormulaC23H28ClN3O4S
Molecular Weight478.01 g/mol
Exact Mass477.15
IUPAC Name(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
SMILESCOc1cccc(Nc2cnc(C(=O)N3CCS(=O)(=O)CC3)c3c2C2CCC3CC2)c1.Cl
InChIInChI=1S/C23H27N3O4S.ClH/c1-30-18-4-2-3-17(13-18)25-19-14-24-22(21-16-7-5-15(6-8-16)20(19)21)23(27)26-9-11-31(28,29)12-10-26;/h2-4,13-16,25H,5-12H2,1H3;1H
InChIKeyYDMMYBXPEHIFMP-UHFFFAOYSA-N
XLogP3.88
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.01
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(1,1-dioxo-1,4-thiazinan-4-yl)-[3-(3-methylanilino)-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]methanone;hydrochloride
CID 162325676
azepan-1-yl-[5-(3-methoxyanilino)-2-pyridinyl]methanone
CID 109196797
[6-(3-methoxyanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109345181
[4-(3-methoxyanilino)-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109208164
3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(3-methoxyanilino)phenyl]methanone;dihydrochloride
CID 119635311
[5-amino-2-(3-methoxyanilino)phenyl]-pyrrolidin-1-ylmethanone
CID 100648504
[6-fluoro-4-(3-methoxyanilino)quinolin-3-yl]-piperidin-1-ylmethanone
CID 53001502
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(3-methoxyanilino)pyrimidin-5-yl]methanone
CID 109261611
(3-aminopiperidin-1-yl)-[2-(3-methoxyanilino)phenyl]methanone
CID 119377562
[6-(3-methoxyanilino)-3-pyridinyl]-(4-phenylpiperazin-1-yl)methanone
CID 109159643
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(3-methoxyanilino)-2-pyridinyl]methanone
CID 109193851

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc(Nc2cnc(C(=O)N3CCS(=O)(=O)CC3)c3c2C2CCC3CC2)c1.Cl.
What is the InChIKey of (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?
The InChIKey is YDMMYBXPEHIFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S.ClH/c1-30-18-4-2-3-17(13-18)25-19-14-24-22(21-16-7-5-15(6-8-16)20(19)21)23(27)26-9-11-31(28,29)12-10-26;/h2-4,13-16,25H,5-12H2,1H3;1H.
What are the key properties of (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?
(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 has a molecular weight of 478.01 g/mol, XLogP of 3.88, 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)-[6-(3-methoxyanilino)-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl]methanone;hydrochloride is sourced from PubChem (CID 159526649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).