12-[2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one

C17H23N3O4S2 — CID 90586544

IUPAC12-[2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
SMILESCS(=O)(=O)C1CCN(C(=O)CC2CSc3nc4c(c(=O)n32)CCC4)CC1
InChIInChI=1S/C17H23N3O4S2/c1-26(23,24)12-5-7-19(8-6-12)15(21)9-11-10-25-17-18-14-4-2-3-13(14)16(22)20(11)17/h11-12H,2-10H2,1H3
InChIKeyLGXJMKGPJIICJO-UHFFFAOYSA-N
MW397.52 g/mol
LogP0.80
Rot. Bonds3

About 12-[2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one

12-[2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one (PubChem CID 90586544) has the molecular formula C17H23N3O4S2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 12-[2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one.

Molecular Properties

Compound Name12-[2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
PubChem CID90586544
Molecular FormulaC17H23N3O4S2
Molecular Weight397.52 g/mol
Exact Mass397.11
IUPAC Name12-[2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
SMILESCS(=O)(=O)C1CCN(C(=O)CC2CSc3nc4c(c(=O)n32)CCC4)CC1
InChIInChI=1S/C17H23N3O4S2/c1-26(23,24)12-5-7-19(8-6-12)15(21)9-11-10-25-17-18-14-4-2-3-13(14)16(22)20(11)17/h11-12H,2-10H2,1H3
InChIKeyLGXJMKGPJIICJO-UHFFFAOYSA-N
XLogP0.80
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 12-[2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one?
The IUPAC name of 12-[2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one (CID 90586544) is 12-[2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one.
What is the SMILES notation for 12-[2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one?
The canonical SMILES for 12-[2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one is CS(=O)(=O)C1CCN(C(=O)CC2CSc3nc4c(c(=O)n32)CCC4)CC1.
What is the InChIKey of 12-[2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one?
The InChIKey is LGXJMKGPJIICJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S2/c1-26(23,24)12-5-7-19(8-6-12)15(21)9-11-10-25-17-18-14-4-2-3-13(14)16(22)20(11)17/h11-12H,2-10H2,1H3.
What are the key properties of 12-[2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one?
12-[2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one has a molecular weight of 397.52 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one is sourced from PubChem (CID 90586544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).