[1-[5-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-(diethylamino)acetate;hydrochloride

C26H34ClN3O4S — CID 67227828

IUPAC[1-[5-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-(diethylamino)acetate;hydrochloride
SMILESCCN(CC)CC(=O)OC1CCN(c2ccc(C=C(C#N)c3ccc(OC)c(OC)c3)s2)CC1.Cl
InChIInChI=1S/C26H33N3O4S.ClH/c1-5-28(6-2)18-26(30)33-21-11-13-29(14-12-21)25-10-8-22(34-25)15-20(17-27)19-7-9-23(31-3)24(16-19)32-4;/h7-10,15-16,21H,5-6,11-14,18H2,1-4H3;1H
InChIKeyXOVVANKSHIKGIO-UHFFFAOYSA-N
MW520.10 g/mol
LogP5.11
Rot. Bonds10

About [1-[5-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-(diethylamino)acetate;hydrochloride

[1-[5-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-(diethylamino)acetate;hydrochloride (PubChem CID 67227828) has the molecular formula C26H34ClN3O4S and a molecular weight of 520.10 g/mol. Its IUPAC name is [1-[5-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-(diethylamino)acetate;hydrochloride.

Molecular Properties

Compound Name[1-[5-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-(diethylamino)acetate;hydrochloride
PubChem CID67227828
Molecular FormulaC26H34ClN3O4S
Molecular Weight520.10 g/mol
Exact Mass519.20
IUPAC Name[1-[5-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-(diethylamino)acetate;hydrochloride
SMILESCCN(CC)CC(=O)OC1CCN(c2ccc(C=C(C#N)c3ccc(OC)c(OC)c3)s2)CC1.Cl
InChIInChI=1S/C26H33N3O4S.ClH/c1-5-28(6-2)18-26(30)33-21-11-13-29(14-12-21)25-10-8-22(34-25)15-20(17-27)19-7-9-23(31-3)24(16-19)32-4;/h7-10,15-16,21H,5-6,11-14,18H2,1-4H3;1H
InChIKeyXOVVANKSHIKGIO-UHFFFAOYSA-N
XLogP5.11
TPSA75.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.10
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl]oxy-4-oxobutanoate
CID 86634875
[1-[5-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 4-[3-(diethylamino)propylamino]-4-oxobutanoate
CID 67226646
[1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-(4-hydroxypiperidin-1-yl)acetate;methanesulfonic acid
CID 86645818
[1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-morpholin-4-ylacetate;methanesulfonic acid
CID 86645826
2-[1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl]-2-(dimethylamino)acetic acid;hydrochloride
CID 142784381
[1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-[3-(hydroxymethyl)piperidin-1-yl]acetate;methanesulfonic acid
CID 86645822
2-(3,4-dimethoxyphenyl)-3-[5-(4-methylpiperazin-1-yl)thiophen-2-yl]prop-2-enenitrile;hydrochloride
CID 67226787
[1-[5-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] bis(2,2,2-trichloroethyl) phosphate
CID 90759858
2-[4-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperazin-1-yl]ethyl nitrate
CID 69074671
(1-methylpiperidin-4-yl) 3,4-dimethoxybenzoate;hydrochloride
CID 2948697
(E)-2-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-enenitrile
CID 102248892
4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]benzonitrile
CID 10401953

Frequently Asked Questions

What is the IUPAC name of [1-[5-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-(diethylamino)acetate;hydrochloride?
The IUPAC name of [1-[5-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-(diethylamino)acetate;hydrochloride (CID 67227828) is [1-[5-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-(diethylamino)acetate;hydrochloride.
What is the SMILES notation for [1-[5-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-(diethylamino)acetate;hydrochloride?
The canonical SMILES for [1-[5-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-(diethylamino)acetate;hydrochloride is CCN(CC)CC(=O)OC1CCN(c2ccc(C=C(C#N)c3ccc(OC)c(OC)c3)s2)CC1.Cl.
What is the InChIKey of [1-[5-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-(diethylamino)acetate;hydrochloride?
The InChIKey is XOVVANKSHIKGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4S.ClH/c1-5-28(6-2)18-26(30)33-21-11-13-29(14-12-21)25-10-8-22(34-25)15-20(17-27)19-7-9-23(31-3)24(16-19)32-4;/h7-10,15-16,21H,5-6,11-14,18H2,1-4H3;1H.
What are the key properties of [1-[5-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-(diethylamino)acetate;hydrochloride?
[1-[5-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-(diethylamino)acetate;hydrochloride has a molecular weight of 520.10 g/mol, XLogP of 5.11, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-(diethylamino)acetate;hydrochloride is sourced from PubChem (CID 67227828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).