5-[(E)-C-[(Z)-2-aminoethenyl]-N-[1-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]ethyl]carbonimidoyl]-2-(dimethylamino)-4-(3-methoxyphenyl)thiophene-3-carbonitrile

C34H44N6O3S — CID 142179950

IUPAC5-[(E)-C-[(Z)-2-aminoethenyl]-N-[1-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]ethyl]carbonimidoyl]-2-(dimethylamino)-4-(3-methoxyphenyl)thiophene-3-carbonitrile
SMILESCOc1cccc(-c2c(C(/C=C\N)=N/C(C)Nc3cccc(OCCCN4CCC(CO)CC4)c3)sc(N(C)C)c2C#N)c1
InChIInChI=1S/C34H44N6O3S/c1-24(37-27-9-6-11-29(21-27)43-19-7-16-40-17-13-25(23-41)14-18-40)38-31(12-15-35)33-32(26-8-5-10-28(20-26)42-4)30(22-36)34(44-33)39(2)3/h5-6,8-12,15,20-21,24-25,37,41H,7,13-14,16-19,23,35H2,1-4H3/b15-12-,38-31+
InChIKeyZASSLYBBCGULCF-IQWYFQHYSA-N
MW616.83 g/mol
LogP5.55
Rot. Bonds14

About 5-[(E)-C-[(Z)-2-aminoethenyl]-N-[1-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]ethyl]carbonimidoyl]-2-(dimethylamino)-4-(3-methoxyphenyl)thiophene-3-carbonitrile

5-[(E)-C-[(Z)-2-aminoethenyl]-N-[1-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]ethyl]carbonimidoyl]-2-(dimethylamino)-4-(3-methoxyphenyl)thiophene-3-carbonitrile (PubChem CID 142179950) has the molecular formula C34H44N6O3S and a molecular weight of 616.83 g/mol. Its IUPAC name is 5-[(E)-C-[(Z)-2-aminoethenyl]-N-[1-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]ethyl]carbonimidoyl]-2-(dimethylamino)-4-(3-methoxyphenyl)thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[(E)-C-[(Z)-2-aminoethenyl]-N-[1-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]ethyl]carbonimidoyl]-2-(dimethylamino)-4-(3-methoxyphenyl)thiophene-3-carbonitrile
PubChem CID142179950
Molecular FormulaC34H44N6O3S
Molecular Weight616.83 g/mol
Exact Mass616.32
IUPAC Name5-[(E)-C-[(Z)-2-aminoethenyl]-N-[1-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]ethyl]carbonimidoyl]-2-(dimethylamino)-4-(3-methoxyphenyl)thiophene-3-carbonitrile
SMILESCOc1cccc(-c2c(C(/C=C\N)=N/C(C)Nc3cccc(OCCCN4CCC(CO)CC4)c3)sc(N(C)C)c2C#N)c1
InChIInChI=1S/C34H44N6O3S/c1-24(37-27-9-6-11-29(21-27)43-19-7-16-40-17-13-25(23-41)14-18-40)38-31(12-15-35)33-32(26-8-5-10-28(20-26)42-4)30(22-36)34(44-33)39(2)3/h5-6,8-12,15,20-21,24-25,37,41H,7,13-14,16-19,23,35H2,1-4H3/b15-12-,38-31+
InChIKeyZASSLYBBCGULCF-IQWYFQHYSA-N
XLogP5.55
TPSA119.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.83
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-2-methylsulfanylthiophene-3-carbonitrile
CID 10282225
2-(dimethylamino)-5-[2-[3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-hydroxyphenyl)thiophene-3-carbonitrile
CID 23544424
5-[2-[3-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-2-methylthiophene-3-carbonitrile
CID 59067837
1-[3-(3-methoxyphenoxy)propyl]piperidin-4-amine
CID 28802855
[1-[4-(3-ethylphenoxy)butyl]piperidin-4-yl]methanol
CID 142203164
5-[2-[3-[3-[4-(hydroxymethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanyl-4-(3-phenylmethoxyphenyl)thiophene-3-carbonitrile
CID 23544457
[1-[2-(4-methoxyphenoxy)ethyl]piperidin-4-yl]methanol
CID 60768510
[1-[3-(3-chlorophenoxy)propyl]pyrrolidin-3-yl]methanol
CID 111442585
2-methylsulfanyl-4-(3-phenylphenyl)-5-[2-[3-(3-piperazin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile
CID 23544443
1-[6-(3-methoxyphenoxy)hexyl]-4-methylpiperidine
CID 11836207
1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109459912
4-(hydroxymethyl)-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 61320986

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-C-[(Z)-2-aminoethenyl]-N-[1-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]ethyl]carbonimidoyl]-2-(dimethylamino)-4-(3-methoxyphenyl)thiophene-3-carbonitrile?
The IUPAC name of 5-[(E)-C-[(Z)-2-aminoethenyl]-N-[1-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]ethyl]carbonimidoyl]-2-(dimethylamino)-4-(3-methoxyphenyl)thiophene-3-carbonitrile (CID 142179950) is 5-[(E)-C-[(Z)-2-aminoethenyl]-N-[1-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]ethyl]carbonimidoyl]-2-(dimethylamino)-4-(3-methoxyphenyl)thiophene-3-carbonitrile.
What is the SMILES notation for 5-[(E)-C-[(Z)-2-aminoethenyl]-N-[1-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]ethyl]carbonimidoyl]-2-(dimethylamino)-4-(3-methoxyphenyl)thiophene-3-carbonitrile?
The canonical SMILES for 5-[(E)-C-[(Z)-2-aminoethenyl]-N-[1-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]ethyl]carbonimidoyl]-2-(dimethylamino)-4-(3-methoxyphenyl)thiophene-3-carbonitrile is COc1cccc(-c2c(C(/C=C\N)=N/C(C)Nc3cccc(OCCCN4CCC(CO)CC4)c3)sc(N(C)C)c2C#N)c1.
What is the InChIKey of 5-[(E)-C-[(Z)-2-aminoethenyl]-N-[1-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]ethyl]carbonimidoyl]-2-(dimethylamino)-4-(3-methoxyphenyl)thiophene-3-carbonitrile?
The InChIKey is ZASSLYBBCGULCF-IQWYFQHYSA-N. The full InChI is InChI=1S/C34H44N6O3S/c1-24(37-27-9-6-11-29(21-27)43-19-7-16-40-17-13-25(23-41)14-18-40)38-31(12-15-35)33-32(26-8-5-10-28(20-26)42-4)30(22-36)34(44-33)39(2)3/h5-6,8-12,15,20-21,24-25,37,41H,7,13-14,16-19,23,35H2,1-4H3/b15-12-,38-31+.
What are the key properties of 5-[(E)-C-[(Z)-2-aminoethenyl]-N-[1-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]ethyl]carbonimidoyl]-2-(dimethylamino)-4-(3-methoxyphenyl)thiophene-3-carbonitrile?
5-[(E)-C-[(Z)-2-aminoethenyl]-N-[1-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]ethyl]carbonimidoyl]-2-(dimethylamino)-4-(3-methoxyphenyl)thiophene-3-carbonitrile has a molecular weight of 616.83 g/mol, XLogP of 5.55, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-C-[(Z)-2-aminoethenyl]-N-[1-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]ethyl]carbonimidoyl]-2-(dimethylamino)-4-(3-methoxyphenyl)thiophene-3-carbonitrile is sourced from PubChem (CID 142179950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).