2-(1-acetylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one

C20H19NO2S — CID 524043

IUPAC2-(1-acetylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
SMILESCC(=O)N1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1
InChIInChI=1S/C20H19NO2S/c1-13(22)21-9-6-14(7-10-21)19-16-5-3-2-4-15(16)12-18(23)20-17(19)8-11-24-20/h2-5,8,11H,6-7,9-10,12H2,1H3
InChIKeyDZZDDFWCAOAASM-UHFFFAOYSA-N
MW337.44 g/mol
LogP3.93
Rot. Bonds

About 2-(1-acetylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one

2-(1-acetylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one (PubChem CID 524043) has the molecular formula C20H19NO2S and a molecular weight of 337.44 g/mol. Its IUPAC name is 2-(1-acetylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one.

Molecular Properties

Compound Name2-(1-acetylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
PubChem CID524043
Molecular FormulaC20H19NO2S
Molecular Weight337.44 g/mol
Exact Mass337.11
IUPAC Name2-(1-acetylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
SMILESCC(=O)N1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1
InChIInChI=1S/C20H19NO2S/c1-13(22)21-9-6-14(7-10-21)19-16-5-3-2-4-15(16)12-18(23)20-17(19)8-11-24-20/h2-5,8,11H,6-7,9-10,12H2,1H3
InChIKeyDZZDDFWCAOAASM-UHFFFAOYSA-N
XLogP3.93
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 3827
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Norketotifen
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Phenyl-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
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CID 9551692
(2,5-Difluorophenyl){1-[(3-methyl-2-thienyl)carbonyl]-3-piperidinyl}methanone
CID 16188890
2-[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]butyl]isoindole-1,3-dione
CID 44436751
3,4-dihydro-1H-isoquinolin-2-yl-(3-methylthiophen-2-yl)methanone
CID 24820072
3,4-dihydro-1H-isoquinolin-2-yl(thiophen-2-yl)methanone
CID 380532
[1-(Thiophene-2-carbonyl)piperidin-4-yl]-(2,4,6-trimethylphenyl)methanone
CID 2741900
C20H22Inos
CID 9551691
3-Phenyl-1-(2-thienylcarbonyl)piperidine
CID 2893479

Frequently Asked Questions

What is the IUPAC name of 2-(1-acetylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?
The IUPAC name of 2-(1-acetylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one (CID 524043) is 2-(1-acetylpiperidin-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 2-(1-acetylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?
The canonical SMILES for 2-(1-acetylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one is CC(=O)N1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1.
What is the InChIKey of 2-(1-acetylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?
The InChIKey is DZZDDFWCAOAASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2S/c1-13(22)21-9-6-14(7-10-21)19-16-5-3-2-4-15(16)12-18(23)20-17(19)8-11-24-20/h2-5,8,11H,6-7,9-10,12H2,1H3.
What are the key properties of 2-(1-acetylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?
2-(1-acetylpiperidin-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 337.44 g/mol, XLogP of 3.93, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetylpiperidin-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 524043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).