(3Z)-3-[2-(1-ethenylsulfanylethenyl)but-2-enylidene]-N-[1-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethenyl]-4-methylidenecyclohexa-1,5-dien-1-amine

C26H35FN2S — CID 142584858

IUPAC(3Z)-3-[2-(1-ethenylsulfanylethenyl)but-2-enylidene]-N-[1-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethenyl]-4-methylidenecyclohexa-1,5-dien-1-amine
SMILESC=CSC(=C)C(=CC)/C=c1/cc(NC(=C)C2CCN(CC(C)(C)F)CC2)ccc1=C
InChIInChI=1S/C26H35FN2S/c1-8-22(21(5)30-9-2)16-24-17-25(11-10-19(24)3)28-20(4)23-12-14-29(15-13-23)18-26(6,7)27/h8-11,16-17,23,28H,2-5,12-15,18H2,1,6-7H3/b22-8?,24-16-
InChIKeyQUZRQKGOJHHVQD-HFOJTPDDSA-N
MW426.65 g/mol
LogP5.60
Rot. Bonds9

About (3Z)-3-[2-(1-ethenylsulfanylethenyl)but-2-enylidene]-N-[1-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethenyl]-4-methylidenecyclohexa-1,5-dien-1-amine

(3Z)-3-[2-(1-ethenylsulfanylethenyl)but-2-enylidene]-N-[1-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethenyl]-4-methylidenecyclohexa-1,5-dien-1-amine (PubChem CID 142584858) has the molecular formula C26H35FN2S and a molecular weight of 426.65 g/mol. Its IUPAC name is (3Z)-3-[2-(1-ethenylsulfanylethenyl)but-2-enylidene]-N-[1-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethenyl]-4-methylidenecyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name(3Z)-3-[2-(1-ethenylsulfanylethenyl)but-2-enylidene]-N-[1-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethenyl]-4-methylidenecyclohexa-1,5-dien-1-amine
PubChem CID142584858
Molecular FormulaC26H35FN2S
Molecular Weight426.65 g/mol
Exact Mass426.25
IUPAC Name(3Z)-3-[2-(1-ethenylsulfanylethenyl)but-2-enylidene]-N-[1-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethenyl]-4-methylidenecyclohexa-1,5-dien-1-amine
SMILESC=CSC(=C)C(=CC)/C=c1/cc(NC(=C)C2CCN(CC(C)(C)F)CC2)ccc1=C
InChIInChI=1S/C26H35FN2S/c1-8-22(21(5)30-9-2)16-24-17-25(11-10-19(24)3)28-20(4)23-12-14-29(15-13-23)18-26(6,7)27/h8-11,16-17,23,28H,2-5,12-15,18H2,1,6-7H3/b22-8?,24-16-
InChIKeyQUZRQKGOJHHVQD-HFOJTPDDSA-N
XLogP5.60
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.65
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3Z)-3-[2-(1-ethenylsulfanylethenyl)but-2-enylidene]-N-[1-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethenyl]-4-methylidenecyclohexa-1,5-dien-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[2-(1-ethenylsulfanylethenyl)but-2-enylidene]-N-[1-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethenyl]-4-methylidenecyclohexa-1,5-dien-1-amine?
The IUPAC name of (3Z)-3-[2-(1-ethenylsulfanylethenyl)but-2-enylidene]-N-[1-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethenyl]-4-methylidenecyclohexa-1,5-dien-1-amine (CID 142584858) is (3Z)-3-[2-(1-ethenylsulfanylethenyl)but-2-enylidene]-N-[1-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethenyl]-4-methylidenecyclohexa-1,5-dien-1-amine.
What is the SMILES notation for (3Z)-3-[2-(1-ethenylsulfanylethenyl)but-2-enylidene]-N-[1-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethenyl]-4-methylidenecyclohexa-1,5-dien-1-amine?
The canonical SMILES for (3Z)-3-[2-(1-ethenylsulfanylethenyl)but-2-enylidene]-N-[1-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethenyl]-4-methylidenecyclohexa-1,5-dien-1-amine is C=CSC(=C)C(=CC)/C=c1/cc(NC(=C)C2CCN(CC(C)(C)F)CC2)ccc1=C.
What is the InChIKey of (3Z)-3-[2-(1-ethenylsulfanylethenyl)but-2-enylidene]-N-[1-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethenyl]-4-methylidenecyclohexa-1,5-dien-1-amine?
The InChIKey is QUZRQKGOJHHVQD-HFOJTPDDSA-N. The full InChI is InChI=1S/C26H35FN2S/c1-8-22(21(5)30-9-2)16-24-17-25(11-10-19(24)3)28-20(4)23-12-14-29(15-13-23)18-26(6,7)27/h8-11,16-17,23,28H,2-5,12-15,18H2,1,6-7H3/b22-8?,24-16-.
What are the key properties of (3Z)-3-[2-(1-ethenylsulfanylethenyl)but-2-enylidene]-N-[1-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethenyl]-4-methylidenecyclohexa-1,5-dien-1-amine?
(3Z)-3-[2-(1-ethenylsulfanylethenyl)but-2-enylidene]-N-[1-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethenyl]-4-methylidenecyclohexa-1,5-dien-1-amine has a molecular weight of 426.65 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[2-(1-ethenylsulfanylethenyl)but-2-enylidene]-N-[1-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethenyl]-4-methylidenecyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 142584858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).