9,9-dideuterio-2-[2,2,3,3,5,5,6,6-octadeuterio-1-(trideuteriomethyl)piperidin-4-ylidene]-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one

C19H19NOS — CID 46842723

IUPAC9,9-dideuterio-2-[2,2,3,3,5,5,6,6-octadeuterio-1-(trideuteriomethyl)piperidin-4-ylidene]-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
SMILES[2H]C1([2H])C(=O)c2sccc2C(=C2C([2H])([2H])C([2H])([2H])N(C([2H])([2H])[2H])C([2H])([2H])C2([2H])[2H])c2ccccc21
InChIInChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3/i1D3,6D2,7D2,9D2,10D2,12D2
InChIKeyZCVMWBYGMWKGHF-YHOQKPLKSA-N
MW322.51 g/mol
LogP4.01
Rot. Bonds1

About 9,9-dideuterio-2-[2,2,3,3,5,5,6,6-octadeuterio-1-(trideuteriomethyl)piperidin-4-ylidene]-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one

9,9-dideuterio-2-[2,2,3,3,5,5,6,6-octadeuterio-1-(trideuteriomethyl)piperidin-4-ylidene]-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one (PubChem CID 46842723) has the molecular formula C19H19NOS and a molecular weight of 322.51 g/mol. Its IUPAC name is 9,9-dideuterio-2-[2,2,3,3,5,5,6,6-octadeuterio-1-(trideuteriomethyl)piperidin-4-ylidene]-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one.

Molecular Properties

Compound Name9,9-dideuterio-2-[2,2,3,3,5,5,6,6-octadeuterio-1-(trideuteriomethyl)piperidin-4-ylidene]-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
PubChem CID46842723
Molecular FormulaC19H19NOS
Molecular Weight322.51 g/mol
Exact Mass322.20
IUPAC Name9,9-dideuterio-2-[2,2,3,3,5,5,6,6-octadeuterio-1-(trideuteriomethyl)piperidin-4-ylidene]-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
SMILES[2H]C1([2H])C(=O)c2sccc2C(=C2C([2H])([2H])C([2H])([2H])N(C([2H])([2H])[2H])C([2H])([2H])C2([2H])[2H])c2ccccc21
InChIInChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3/i1D3,6D2,7D2,9D2,10D2,12D2
InChIKeyZCVMWBYGMWKGHF-YHOQKPLKSA-N
XLogP4.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.51
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9,9-dideuterio-2-[2,2,3,3,5,5,6,6-octadeuterio-1-(trideuteriomethyl)piperidin-4-ylidene]-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one with MolForge

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Related Compounds

9,9-dideuterio-2-[1-(trideuteriomethyl)piperidin-4-ylidene]-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
CID 46842724
2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;hydrobromide
CID 25144537
2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one nitrate
CID 11639319
(Z)-but-2-enedioate;2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
CID 45479747
2-(1-ethyl-1-methylpiperidin-1-ium-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
CID 929973
2-[1-[(6-methyl-2-pyridinyl)methyl]piperidin-4-ylidene]-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
CID 71499435
methane;2-[1-[(3-methyl-2-pyridinyl)methyl]piperidin-4-ylidene]-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
CID 158457710
methyl 3-[4-[[4-(8-oxo-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-yl]methyl]phenyl]prop-2-enoate
CID 67051203
2-[1-[(2E)-4-methyl-2-[(methylideneamino)methylidene]pent-3-enyl]piperidin-4-ylidene]-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
CID 135224748
N-hydroxy-3-[4-[[4-(8-oxo-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-yl]methyl]phenyl]prop-2-enamide
CID 75596412
3-methyl-2-[[4-(8-methylidene-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-yl]methyl]pyridine
CID 135224747
4-methyl-3-[[4-(8-methylidene-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-yl]methyl]pyridine
CID 89348024

Frequently Asked Questions

What is the IUPAC name of 9,9-dideuterio-2-[2,2,3,3,5,5,6,6-octadeuterio-1-(trideuteriomethyl)piperidin-4-ylidene]-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?
The IUPAC name of 9,9-dideuterio-2-[2,2,3,3,5,5,6,6-octadeuterio-1-(trideuteriomethyl)piperidin-4-ylidene]-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one (CID 46842723) is 9,9-dideuterio-2-[2,2,3,3,5,5,6,6-octadeuterio-1-(trideuteriomethyl)piperidin-4-ylidene]-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one.
What is the SMILES notation for 9,9-dideuterio-2-[2,2,3,3,5,5,6,6-octadeuterio-1-(trideuteriomethyl)piperidin-4-ylidene]-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?
The canonical SMILES for 9,9-dideuterio-2-[2,2,3,3,5,5,6,6-octadeuterio-1-(trideuteriomethyl)piperidin-4-ylidene]-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one is [2H]C1([2H])C(=O)c2sccc2C(=C2C([2H])([2H])C([2H])([2H])N(C([2H])([2H])[2H])C([2H])([2H])C2([2H])[2H])c2ccccc21.
What is the InChIKey of 9,9-dideuterio-2-[2,2,3,3,5,5,6,6-octadeuterio-1-(trideuteriomethyl)piperidin-4-ylidene]-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?
The InChIKey is ZCVMWBYGMWKGHF-YHOQKPLKSA-N. The full InChI is InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3/i1D3,6D2,7D2,9D2,10D2,12D2.
What are the key properties of 9,9-dideuterio-2-[2,2,3,3,5,5,6,6-octadeuterio-1-(trideuteriomethyl)piperidin-4-ylidene]-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?
9,9-dideuterio-2-[2,2,3,3,5,5,6,6-octadeuterio-1-(trideuteriomethyl)piperidin-4-ylidene]-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one has a molecular weight of 322.51 g/mol, XLogP of 4.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dideuterio-2-[2,2,3,3,5,5,6,6-octadeuterio-1-(trideuteriomethyl)piperidin-4-ylidene]-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one is sourced from PubChem (CID 46842723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).