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

C25H22N2O2S — CID 71180872

IUPAC2-[1-(5-methylpyridine-3-carbonyl)piperidin-4-ylidene]-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
SMILESCc1cncc(C(=O)N2CCC(=C3c4ccccc4CC(=O)c4sccc43)CC2)c1
InChIInChI=1S/C25H22N2O2S/c1-16-12-19(15-26-14-16)25(29)27-9-6-17(7-10-27)23-20-5-3-2-4-18(20)13-22(28)24-21(23)8-11-30-24/h2-5,8,11-12,14-15H,6-7,9-10,13H2,1H3
InChIKeyLPDZRIUHPITBJT-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.93
Rot. Bonds1

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

2-[1-(5-methylpyridine-3-carbonyl)piperidin-4-ylidene]-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one (PubChem CID 71180872) has the molecular formula C25H22N2O2S and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-[1-(5-methylpyridine-3-carbonyl)piperidin-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-(5-methylpyridine-3-carbonyl)piperidin-4-ylidene]-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
PubChem CID71180872
Molecular FormulaC25H22N2O2S
Molecular Weight414.53 g/mol
Exact Mass414.14
IUPAC Name2-[1-(5-methylpyridine-3-carbonyl)piperidin-4-ylidene]-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
SMILESCc1cncc(C(=O)N2CCC(=C3c4ccccc4CC(=O)c4sccc43)CC2)c1
InChIInChI=1S/C25H22N2O2S/c1-16-12-19(15-26-14-16)25(29)27-9-6-17(7-10-27)23-20-5-3-2-4-18(20)13-22(28)24-21(23)8-11-30-24/h2-5,8,11-12,14-15H,6-7,9-10,13H2,1H3
InChIKeyLPDZRIUHPITBJT-UHFFFAOYSA-N
XLogP4.93
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-methylpyridine-3-carbonyl)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 2-[1-(5-methylpyridine-3-carbonyl)piperidin-4-ylidene]-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one (CID 71180872) is 2-[1-(5-methylpyridine-3-carbonyl)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 2-[1-(5-methylpyridine-3-carbonyl)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 2-[1-(5-methylpyridine-3-carbonyl)piperidin-4-ylidene]-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one is Cc1cncc(C(=O)N2CCC(=C3c4ccccc4CC(=O)c4sccc43)CC2)c1.
What is the InChIKey of 2-[1-(5-methylpyridine-3-carbonyl)piperidin-4-ylidene]-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?
The InChIKey is LPDZRIUHPITBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O2S/c1-16-12-19(15-26-14-16)25(29)27-9-6-17(7-10-27)23-20-5-3-2-4-18(20)13-22(28)24-21(23)8-11-30-24/h2-5,8,11-12,14-15H,6-7,9-10,13H2,1H3.
What are the key properties of 2-[1-(5-methylpyridine-3-carbonyl)piperidin-4-ylidene]-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?
2-[1-(5-methylpyridine-3-carbonyl)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 414.53 g/mol, XLogP of 4.93, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-methylpyridine-3-carbonyl)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 71180872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).