(Z)-4-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile

C20H24N3OS+ — CID 135725998

IUPAC(Z)-4-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile
SMILESC[C@@H]1C[C@@H](C)C[NH+](C/C(O)=C(\C#N)c2nc(-c3ccccc3)cs2)C1
InChIInChI=1S/C20H23N3OS/c1-14-8-15(2)11-23(10-14)12-19(24)17(9-21)20-22-18(13-25-20)16-6-4-3-5-7-16/h3-7,13-15,24H,8,10-12H2,1-2H3/p+1/b19-17-/t14-,15-/m1/s1
InChIKeyXTILHWXBEFLQIZ-NHWLHPCLSA-O
MW354.50 g/mol
LogP3.16
Rot. Bonds4

About (Z)-4-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile

(Z)-4-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile (PubChem CID 135725998) has the molecular formula C20H24N3OS+ and a molecular weight of 354.50 g/mol. Its IUPAC name is (Z)-4-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile.

Molecular Properties

Compound Name(Z)-4-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile
PubChem CID135725998
Molecular FormulaC20H24N3OS+
Molecular Weight354.50 g/mol
Exact Mass354.16
IUPAC Name(Z)-4-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile
SMILESC[C@@H]1C[C@@H](C)C[NH+](C/C(O)=C(\C#N)c2nc(-c3ccccc3)cs2)C1
InChIInChI=1S/C20H23N3OS/c1-14-8-15(2)11-23(10-14)12-19(24)17(9-21)20-22-18(13-25-20)16-6-4-3-5-7-16/h3-7,13-15,24H,8,10-12H2,1-2H3/p+1/b19-17-/t14-,15-/m1/s1
InChIKeyXTILHWXBEFLQIZ-NHWLHPCLSA-O
XLogP3.16
TPSA61.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze (Z)-4-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile with MolForge

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

Launch Full Analysis

Related Compounds

(Z)-4-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile
CID 135666939
(Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-morpholin-4-ium-4-ylbut-2-enenitrile
CID 135796348
(E)-3-(2-chlorophenyl)-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 135682086
[1-cyano-1-(4-phenyl-1,3-thiazol-2-yl)but-1-en-2-yl] 2-methylprop-2-enoate
CID 70259707
ethyl (3S)-1-[(Z)-3-cyano-2-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)prop-2-enyl]piperidine-3-carboxylate
CID 135577581
(Z)-4-(4-benzylpiperazin-1-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile
CID 135474172
(Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-(dipropylamino)-3-hydroxybut-2-enenitrile
CID 135766948
3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2837945
[(Z)-3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-cyano-2-hydroxyprop-2-enyl]-butyl-methylazanium
CID 135666944
(Z)-2-(4-phenyl-1,3-thiazol-2-yl)-3-pyridin-4-ylprop-2-enenitrile
CID 75409758
butyl-[(Z)-3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-cyano-2-hydroxyprop-2-enyl]-methylazanium
CID 135666936
(Z)-4-chloro-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-phenylbut-2-enenitrile
CID 135691138

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile?
The IUPAC name of (Z)-4-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile (CID 135725998) is (Z)-4-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile.
What is the SMILES notation for (Z)-4-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile?
The canonical SMILES for (Z)-4-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile is C[C@@H]1C[C@@H](C)C[NH+](C/C(O)=C(\C#N)c2nc(-c3ccccc3)cs2)C1.
What is the InChIKey of (Z)-4-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile?
The InChIKey is XTILHWXBEFLQIZ-NHWLHPCLSA-O. The full InChI is InChI=1S/C20H23N3OS/c1-14-8-15(2)11-23(10-14)12-19(24)17(9-21)20-22-18(13-25-20)16-6-4-3-5-7-16/h3-7,13-15,24H,8,10-12H2,1-2H3/p+1/b19-17-/t14-,15-/m1/s1.
What are the key properties of (Z)-4-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile?
(Z)-4-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile has a molecular weight of 354.50 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile is sourced from PubChem (CID 135725998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).