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

C26H28N2OS — CID 135224748

IUPAC2-[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
SMILESC=N/C=C(\C=C(C)C)CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1
InChIInChI=1S/C26H28N2OS/c1-18(2)14-19(16-27-3)17-28-11-8-20(9-12-28)25-22-7-5-4-6-21(22)15-24(29)26-23(25)10-13-30-26/h4-7,10,13-14,16H,3,8-9,11-12,15,17H2,1-2H3/b19-16+
InChIKeyADLAYUIMIXCXRE-KNTRCKAVSA-N
MW416.59 g/mol
LogP5.94
Rot. Bonds4

About 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

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 (PubChem CID 135224748) has the molecular formula C26H28N2OS and a molecular weight of 416.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID135224748
Molecular FormulaC26H28N2OS
Molecular Weight416.59 g/mol
Exact Mass416.19
IUPAC Name2-[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
SMILESC=N/C=C(\C=C(C)C)CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1
InChIInChI=1S/C26H28N2OS/c1-18(2)14-19(16-27-3)17-28-11-8-20(9-12-28)25-22-7-5-4-6-21(22)15-24(29)26-23(25)10-13-30-26/h4-7,10,13-14,16H,3,8-9,11-12,15,17H2,1-2H3/b19-16+
InChIKeyADLAYUIMIXCXRE-KNTRCKAVSA-N
XLogP5.94
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.59
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=N/C=C(\C=C(C)C)CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1.
What is the InChIKey of 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?
The InChIKey is ADLAYUIMIXCXRE-KNTRCKAVSA-N. The full InChI is InChI=1S/C26H28N2OS/c1-18(2)14-19(16-27-3)17-28-11-8-20(9-12-28)25-22-7-5-4-6-21(22)15-24(29)26-23(25)10-13-30-26/h4-7,10,13-14,16H,3,8-9,11-12,15,17H2,1-2H3/b19-16+.
What are the key properties of 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?
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 has a molecular weight of 416.59 g/mol, XLogP of 5.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135224748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).