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

C26H28N2OS — CID 158457710

About 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

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 (PubChem CID 158457710) has the molecular formula C26H28N2OS and a molecular weight of 416.59 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158457710
• Molecular Formula: C26H28N2OS
• Molecular Weight: 416.59 g/mol
• Exact Mass: 416.19
• IUPAC Name: 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
• SMILES: C.Cc1cccnc1CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1
• InChI: InChI=1S/C25H24N2OS.CH4/c1-17-5-4-11-26-22(17)16-27-12-8-18(9-13-27)24-20-7-3-2-6-19(20)15-23(28)25-21(24)10-14-29-25;/h2-7,10-11,14H,8-9,12-13,15-16H2,1H3;1H4
• InChIKey: HETWHZHSFGGIOK-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 33.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.59
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C.Cc1cccnc1CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1.

What is the InChIKey of 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?

The InChIKey is HETWHZHSFGGIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2OS.CH4/c1-17-5-4-11-26-22(17)16-27-12-8-18(9-13-27)24-20-7-3-2-6-19(20)15-23(28)25-21(24)10-14-29-25;/h2-7,10-11,14H,8-9,12-13,15-16H2,1H3;1H4.

What are the key properties of 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?

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 has a molecular weight of 416.59 g/mol, XLogP of 5.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158457710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).