[1-[5-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 4-[3-(diethylamino)propylamino]-4-oxobutanoate

C31H42N4O5S — CID 67226646

IUPAC[1-[5-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 4-[3-(diethylamino)propylamino]-4-oxobutanoate
SMILESCCN(CC)CCCNC(=O)CCC(=O)OC1CCN(c2ccc(C=C(C#N)c3ccc(OC)c(OC)c3)s2)CC1
InChIInChI=1S/C31H42N4O5S/c1-5-34(6-2)17-7-16-33-29(36)11-13-31(37)40-25-14-18-35(19-15-25)30-12-9-26(41-30)20-24(22-32)23-8-10-27(38-3)28(21-23)39-4/h8-10,12,20-21,25H,5-7,11,13-19H2,1-4H3,(H,33,36)
InChIKeyNKFNPJCZCPZGBR-UHFFFAOYSA-N
MW582.77 g/mol
LogP4.97
Rot. Bonds15

About [1-[5-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 4-[3-(diethylamino)propylamino]-4-oxobutanoate

[1-[5-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 4-[3-(diethylamino)propylamino]-4-oxobutanoate (PubChem CID 67226646) has the molecular formula C31H42N4O5S and a molecular weight of 582.77 g/mol. Its IUPAC name is [1-[5-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 4-[3-(diethylamino)propylamino]-4-oxobutanoate.

Molecular Properties

Compound Name[1-[5-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 4-[3-(diethylamino)propylamino]-4-oxobutanoate
PubChem CID67226646
Molecular FormulaC31H42N4O5S
Molecular Weight582.77 g/mol
Exact Mass582.29
IUPAC Name[1-[5-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 4-[3-(diethylamino)propylamino]-4-oxobutanoate
SMILESCCN(CC)CCCNC(=O)CCC(=O)OC1CCN(c2ccc(C=C(C#N)c3ccc(OC)c(OC)c3)s2)CC1
InChIInChI=1S/C31H42N4O5S/c1-5-34(6-2)17-7-16-33-29(36)11-13-31(37)40-25-14-18-35(19-15-25)30-12-9-26(41-30)20-24(22-32)23-8-10-27(38-3)28(21-23)39-4/h8-10,12,20-21,25H,5-7,11,13-19H2,1-4H3,(H,33,36)
InChIKeyNKFNPJCZCPZGBR-UHFFFAOYSA-N
XLogP4.97
TPSA104.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.77
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [1-[5-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 4-[3-(diethylamino)propylamino]-4-oxobutanoate 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

[1-[5-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-(diethylamino)acetate;hydrochloride
CID 67227828
4-[1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl]oxy-4-oxobutanoate
CID 86634875
[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
[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-[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-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] bis(2,2,2-trichloroethyl) phosphate
CID 90759858
2-(3,4-dimethoxyphenyl)-3-[5-(4-methylpiperazin-1-yl)thiophen-2-yl]prop-2-enenitrile;hydrochloride
CID 67226787
N-[3-(diethylamino)propyl]-3,4-dimethoxybenzamide
CID 3340363
N-[5-(diethylamino)pentyl]-3,4-dimethoxybenzamide
CID 110441376
1-(5-cyano-2-pyridinyl)-N-[3-(diethylamino)propyl]piperidine-4-carboxamide
CID 51328372
5-(dithiolan-3-yl)-N-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]pentanamide
CID 11698149

Frequently Asked Questions

What is the IUPAC name of [1-[5-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 4-[3-(diethylamino)propylamino]-4-oxobutanoate?
The IUPAC name of [1-[5-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 4-[3-(diethylamino)propylamino]-4-oxobutanoate (CID 67226646) is [1-[5-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 4-[3-(diethylamino)propylamino]-4-oxobutanoate.
What is the SMILES notation for [1-[5-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 4-[3-(diethylamino)propylamino]-4-oxobutanoate?
The canonical SMILES for [1-[5-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 4-[3-(diethylamino)propylamino]-4-oxobutanoate is CCN(CC)CCCNC(=O)CCC(=O)OC1CCN(c2ccc(C=C(C#N)c3ccc(OC)c(OC)c3)s2)CC1.
What is the InChIKey of [1-[5-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 4-[3-(diethylamino)propylamino]-4-oxobutanoate?
The InChIKey is NKFNPJCZCPZGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O5S/c1-5-34(6-2)17-7-16-33-29(36)11-13-31(37)40-25-14-18-35(19-15-25)30-12-9-26(41-30)20-24(22-32)23-8-10-27(38-3)28(21-23)39-4/h8-10,12,20-21,25H,5-7,11,13-19H2,1-4H3,(H,33,36).
What are the key properties of [1-[5-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 4-[3-(diethylamino)propylamino]-4-oxobutanoate?
[1-[5-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 4-[3-(diethylamino)propylamino]-4-oxobutanoate has a molecular weight of 582.77 g/mol, XLogP of 4.97, 15 rotatable bonds, 1 hydrogen bond donors, and 9 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] 4-[3-(diethylamino)propylamino]-4-oxobutanoate is sourced from PubChem (CID 67226646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).