(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

C23H28ClN3O3S — CID 162325676

IUPAC(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
SMILESCc1cccc(Nc2ncc(C(=O)N3CCS(=O)(=O)CC3)c3c2C2CCC3CC2)c1.Cl
InChIInChI=1S/C23H27N3O3S.ClH/c1-15-3-2-4-18(13-15)25-22-21-17-7-5-16(6-8-17)20(21)19(14-24-22)23(27)26-9-11-30(28,29)12-10-26;/h2-4,13-14,16-17H,5-12H2,1H3,(H,24,25);1H
InChIKeyGXSZJPGLYJPZSL-UHFFFAOYSA-N
MW462.02 g/mol
LogP4.18
Rot. Bonds3

About (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

(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 (PubChem CID 162325676) has the molecular formula C23H28ClN3O3S and a molecular weight of 462.02 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162325676
Molecular FormulaC23H28ClN3O3S
Molecular Weight462.02 g/mol
Exact Mass461.15
IUPAC Name(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
SMILESCc1cccc(Nc2ncc(C(=O)N3CCS(=O)(=O)CC3)c3c2C2CCC3CC2)c1.Cl
InChIInChI=1S/C23H27N3O3S.ClH/c1-15-3-2-4-18(13-15)25-22-21-17-7-5-16(6-8-17)20(21)19(14-24-22)23(27)26-9-11-30(28,29)12-10-26;/h2-4,13-14,16-17H,5-12H2,1H3,(H,24,25);1H
InChIKeyGXSZJPGLYJPZSL-UHFFFAOYSA-N
XLogP4.18
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.02
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 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-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
[3-(3,5-dichloroanilino)-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;hydrochloride
CID 161326320
(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
[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
2,3-dimethyl-6-[4-(3-methylanilino)piperidine-1-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 75444578
[2-(3-methylanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109249984
5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methyl-4-(3-methylanilino)pyridine-2-sulfonic acid
CID 118412574
(1,1-dioxo-1,4-thiazinan-4-yl)-[5-methyl-2-(methylamino)phenyl]methanone
CID 62509511
(4-amino-6-methyl-3-pyridinyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 81243379
[6-(3-methylanilino)pyridazin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 109113392

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cccc(Nc2ncc(C(=O)N3CCS(=O)(=O)CC3)c3c2C2CCC3CC2)c1.Cl.
What is the InChIKey of (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?
The InChIKey is GXSZJPGLYJPZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S.ClH/c1-15-3-2-4-18(13-15)25-22-21-17-7-5-16(6-8-17)20(21)19(14-24-22)23(27)26-9-11-30(28,29)12-10-26;/h2-4,13-14,16-17H,5-12H2,1H3,(H,24,25);1H.
What are the key properties of (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?
(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 has a molecular weight of 462.02 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162325676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).