(3Z)-3-[(E)-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 hydrogen

C26H37FN2S — CID 142584857

IUPAC(3Z)-3-[(E)-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 hydrogen
SMILESC=CSC(=C)C(/C=c1/cc(NC(=C)C2CCN(CC(C)(C)F)CC2)ccc1=C)=C/C.[H][H]
InChIInChI=1S/C26H35FN2S.H2/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;1H/b22-8-,24-16-;
InChIKeyKEOOBHFKAGANFC-VFXOWCBUSA-N
MW428.66 g/mol
LogP5.85
Rot. Bonds9

About (3Z)-3-[(E)-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 hydrogen

(3Z)-3-[(E)-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 hydrogen (PubChem CID 142584857) has the molecular formula C26H37FN2S and a molecular weight of 428.66 g/mol. Its IUPAC name is (3Z)-3-[(E)-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 hydrogen.

Molecular Properties

Compound Name(3Z)-3-[(E)-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 hydrogen
PubChem CID142584857
Molecular FormulaC26H37FN2S
Molecular Weight428.66 g/mol
Exact Mass428.27
IUPAC Name(3Z)-3-[(E)-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 hydrogen
SMILESC=CSC(=C)C(/C=c1/cc(NC(=C)C2CCN(CC(C)(C)F)CC2)ccc1=C)=C/C.[H][H]
InChIInChI=1S/C26H35FN2S.H2/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;1H/b22-8-,24-16-;
InChIKeyKEOOBHFKAGANFC-VFXOWCBUSA-N
XLogP5.85
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.66
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(E)-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 hydrogen?
The IUPAC name of (3Z)-3-[(E)-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 hydrogen (CID 142584857) is (3Z)-3-[(E)-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 hydrogen.
What is the SMILES notation for (3Z)-3-[(E)-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 hydrogen?
The canonical SMILES for (3Z)-3-[(E)-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 hydrogen is C=CSC(=C)C(/C=c1/cc(NC(=C)C2CCN(CC(C)(C)F)CC2)ccc1=C)=C/C.[H][H].
What is the InChIKey of (3Z)-3-[(E)-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 hydrogen?
The InChIKey is KEOOBHFKAGANFC-VFXOWCBUSA-N. The full InChI is InChI=1S/C26H35FN2S.H2/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;1H/b22-8-,24-16-;.
What are the key properties of (3Z)-3-[(E)-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 hydrogen?
(3Z)-3-[(E)-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 hydrogen has a molecular weight of 428.66 g/mol, XLogP of 5.85, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(E)-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 hydrogen is sourced from PubChem (CID 142584857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).