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

C25H24N2OS — CID 71499435

IUPAC2-[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
SMILESCc1cccc(CN2CCC(=C3c4ccccc4CC(=O)c4sccc43)CC2)n1
InChIInChI=1S/C25H24N2OS/c1-17-5-4-7-20(26-17)16-27-12-9-18(10-13-27)24-21-8-3-2-6-19(21)15-23(28)25-22(24)11-14-29-25/h2-8,11,14H,9-10,12-13,15-16H2,1H3
InChIKeyHLYMMMNTQHHXCD-UHFFFAOYSA-N
MW400.55 g/mol
LogP5.29
Rot. Bonds2

About 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

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 (PubChem CID 71499435) has the molecular formula C25H24N2OS and a molecular weight of 400.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID71499435
Molecular FormulaC25H24N2OS
Molecular Weight400.55 g/mol
Exact Mass400.16
IUPAC Name2-[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
SMILESCc1cccc(CN2CCC(=C3c4ccccc4CC(=O)c4sccc43)CC2)n1
InChIInChI=1S/C25H24N2OS/c1-17-5-4-7-20(26-17)16-27-12-9-18(10-13-27)24-21-8-3-2-6-19(21)15-23(28)25-22(24)11-14-29-25/h2-8,11,14H,9-10,12-13,15-16H2,1H3
InChIKeyHLYMMMNTQHHXCD-UHFFFAOYSA-N
XLogP5.29
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.55
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(CN2CCC(=C3c4ccccc4CC(=O)c4sccc43)CC2)n1.
What is the InChIKey of 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?
The InChIKey is HLYMMMNTQHHXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2OS/c1-17-5-4-7-20(26-17)16-27-12-9-18(10-13-27)24-21-8-3-2-6-19(21)15-23(28)25-22(24)11-14-29-25/h2-8,11,14H,9-10,12-13,15-16H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 400.55 g/mol, XLogP of 5.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71499435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).