(2Z,4E)-5-[2-(4-aminopiperidin-1-yl)-5-[2-(oxolan-2-yl)ethynyl]-1,3-thiazol-4-yl]-2-ethenyl-3-fluorohexa-2,4-dienenitrile

C22H25FN4OS — CID 134493453

IUPAC(2Z,4E)-5-[2-(4-aminopiperidin-1-yl)-5-[2-(oxolan-2-yl)ethynyl]-1,3-thiazol-4-yl]-2-ethenyl-3-fluorohexa-2,4-dienenitrile
SMILESC=C/C(C#N)=C(F)\C=C(/C)c1nc(N2CCC(N)CC2)sc1C#CC1CCCO1
InChIInChI=1S/C22H25FN4OS/c1-3-16(14-24)19(23)13-15(2)21-20(7-6-18-5-4-12-28-18)29-22(26-21)27-10-8-17(25)9-11-27/h3,13,17-18H,1,4-5,8-12,25H2,2H3/b15-13+,19-16-
InChIKeyMSSSCWUSXVEGIB-NEUWNMQLSA-N
MW412.53 g/mol
LogP3.94
Rot. Bonds4

About (2Z,4E)-5-[2-(4-aminopiperidin-1-yl)-5-[2-(oxolan-2-yl)ethynyl]-1,3-thiazol-4-yl]-2-ethenyl-3-fluorohexa-2,4-dienenitrile

(2Z,4E)-5-[2-(4-aminopiperidin-1-yl)-5-[2-(oxolan-2-yl)ethynyl]-1,3-thiazol-4-yl]-2-ethenyl-3-fluorohexa-2,4-dienenitrile (PubChem CID 134493453) has the molecular formula C22H25FN4OS and a molecular weight of 412.53 g/mol. Its IUPAC name is (2Z,4E)-5-[2-(4-aminopiperidin-1-yl)-5-[2-(oxolan-2-yl)ethynyl]-1,3-thiazol-4-yl]-2-ethenyl-3-fluorohexa-2,4-dienenitrile.

Molecular Properties

Compound Name(2Z,4E)-5-[2-(4-aminopiperidin-1-yl)-5-[2-(oxolan-2-yl)ethynyl]-1,3-thiazol-4-yl]-2-ethenyl-3-fluorohexa-2,4-dienenitrile
PubChem CID134493453
Molecular FormulaC22H25FN4OS
Molecular Weight412.53 g/mol
Exact Mass412.17
IUPAC Name(2Z,4E)-5-[2-(4-aminopiperidin-1-yl)-5-[2-(oxolan-2-yl)ethynyl]-1,3-thiazol-4-yl]-2-ethenyl-3-fluorohexa-2,4-dienenitrile
SMILESC=C/C(C#N)=C(F)\C=C(/C)c1nc(N2CCC(N)CC2)sc1C#CC1CCCO1
InChIInChI=1S/C22H25FN4OS/c1-3-16(14-24)19(23)13-15(2)21-20(7-6-18-5-4-12-28-18)29-22(26-21)27-10-8-17(25)9-11-27/h3,13,17-18H,1,4-5,8-12,25H2,2H3/b15-13+,19-16-
InChIKeyMSSSCWUSXVEGIB-NEUWNMQLSA-N
XLogP3.94
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2Z,4E)-5-[2-(4-aminopiperidin-1-yl)-5-[2-(oxolan-2-yl)ethynyl]-1,3-thiazol-4-yl]-2-ethenyl-3-fluorohexa-2,4-dienenitrile 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 (2Z,4E)-5-[2-(4-aminopiperidin-1-yl)-5-[2-(oxolan-2-yl)ethynyl]-1,3-thiazol-4-yl]-2-ethenyl-3-fluorohexa-2,4-dienenitrile?
The IUPAC name of (2Z,4E)-5-[2-(4-aminopiperidin-1-yl)-5-[2-(oxolan-2-yl)ethynyl]-1,3-thiazol-4-yl]-2-ethenyl-3-fluorohexa-2,4-dienenitrile (CID 134493453) is (2Z,4E)-5-[2-(4-aminopiperidin-1-yl)-5-[2-(oxolan-2-yl)ethynyl]-1,3-thiazol-4-yl]-2-ethenyl-3-fluorohexa-2,4-dienenitrile.
What is the SMILES notation for (2Z,4E)-5-[2-(4-aminopiperidin-1-yl)-5-[2-(oxolan-2-yl)ethynyl]-1,3-thiazol-4-yl]-2-ethenyl-3-fluorohexa-2,4-dienenitrile?
The canonical SMILES for (2Z,4E)-5-[2-(4-aminopiperidin-1-yl)-5-[2-(oxolan-2-yl)ethynyl]-1,3-thiazol-4-yl]-2-ethenyl-3-fluorohexa-2,4-dienenitrile is C=C/C(C#N)=C(F)\C=C(/C)c1nc(N2CCC(N)CC2)sc1C#CC1CCCO1.
What is the InChIKey of (2Z,4E)-5-[2-(4-aminopiperidin-1-yl)-5-[2-(oxolan-2-yl)ethynyl]-1,3-thiazol-4-yl]-2-ethenyl-3-fluorohexa-2,4-dienenitrile?
The InChIKey is MSSSCWUSXVEGIB-NEUWNMQLSA-N. The full InChI is InChI=1S/C22H25FN4OS/c1-3-16(14-24)19(23)13-15(2)21-20(7-6-18-5-4-12-28-18)29-22(26-21)27-10-8-17(25)9-11-27/h3,13,17-18H,1,4-5,8-12,25H2,2H3/b15-13+,19-16-.
What are the key properties of (2Z,4E)-5-[2-(4-aminopiperidin-1-yl)-5-[2-(oxolan-2-yl)ethynyl]-1,3-thiazol-4-yl]-2-ethenyl-3-fluorohexa-2,4-dienenitrile?
(2Z,4E)-5-[2-(4-aminopiperidin-1-yl)-5-[2-(oxolan-2-yl)ethynyl]-1,3-thiazol-4-yl]-2-ethenyl-3-fluorohexa-2,4-dienenitrile has a molecular weight of 412.53 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-[2-(4-aminopiperidin-1-yl)-5-[2-(oxolan-2-yl)ethynyl]-1,3-thiazol-4-yl]-2-ethenyl-3-fluorohexa-2,4-dienenitrile is sourced from PubChem (CID 134493453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).