1-[(4-butan-2-ylphenyl)methyl]-2-[(E)-[2-(diethylamino)-4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3-thiazol-5-yl]diazenyl]imidazole-4,5-dicarbonitrile

C34H40N8O3S — CID 58059925

IUPAC1-[(4-butan-2-ylphenyl)methyl]-2-[(E)-[2-(diethylamino)-4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3-thiazol-5-yl]diazenyl]imidazole-4,5-dicarbonitrile
SMILESCCC(C)c1ccc(Cn2c(/N=N/c3sc(N(CC)CC)nc3-c3ccc(OCCOCCOC)cc3)nc(C#N)c2C#N)cc1
InChIInChI=1S/C34H40N8O3S/c1-6-24(4)26-11-9-25(10-12-26)23-42-30(22-36)29(21-35)37-33(42)40-39-32-31(38-34(46-32)41(7-2)8-3)27-13-15-28(16-14-27)45-20-19-44-18-17-43-5/h9-16,24H,6-8,17-20,23H2,1-5H3/b40-39+
InChIKeyQKNSYGQYJMCYGG-XQQUEIPISA-N
MW640.81 g/mol
LogP7.62
Rot. Bonds17

About 1-[(4-butan-2-ylphenyl)methyl]-2-[(E)-[2-(diethylamino)-4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3-thiazol-5-yl]diazenyl]imidazole-4,5-dicarbonitrile

1-[(4-butan-2-ylphenyl)methyl]-2-[(E)-[2-(diethylamino)-4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3-thiazol-5-yl]diazenyl]imidazole-4,5-dicarbonitrile (PubChem CID 58059925) has the molecular formula C34H40N8O3S and a molecular weight of 640.81 g/mol. Its IUPAC name is 1-[(4-butan-2-ylphenyl)methyl]-2-[(E)-[2-(diethylamino)-4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3-thiazol-5-yl]diazenyl]imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-[(4-butan-2-ylphenyl)methyl]-2-[(E)-[2-(diethylamino)-4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3-thiazol-5-yl]diazenyl]imidazole-4,5-dicarbonitrile
PubChem CID58059925
Molecular FormulaC34H40N8O3S
Molecular Weight640.81 g/mol
Exact Mass640.29
IUPAC Name1-[(4-butan-2-ylphenyl)methyl]-2-[(E)-[2-(diethylamino)-4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3-thiazol-5-yl]diazenyl]imidazole-4,5-dicarbonitrile
SMILESCCC(C)c1ccc(Cn2c(/N=N/c3sc(N(CC)CC)nc3-c3ccc(OCCOCCOC)cc3)nc(C#N)c2C#N)cc1
InChIInChI=1S/C34H40N8O3S/c1-6-24(4)26-11-9-25(10-12-26)23-42-30(22-36)29(21-35)37-33(42)40-39-32-31(38-34(46-32)41(7-2)8-3)27-13-15-28(16-14-27)45-20-19-44-18-17-43-5/h9-16,24H,6-8,17-20,23H2,1-5H3/b40-39+
InChIKeyQKNSYGQYJMCYGG-XQQUEIPISA-N
XLogP7.62
TPSA133.94 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500640.81
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

1-[(2R)-butan-2-yl]-4-[2-[2-(4-methoxyphenoxy)ethoxy]ethoxy]benzene
CID 2282958
2-(4-butan-2-ylphenyl)-5-methoxy-4-methyl-1,3-thiazole
CID 116887526
4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzonitrile
CID 177395107
4-[2-(2-methoxyethoxy)ethoxy]benzonitrile
CID 43289507
4-(4-butan-2-ylphenyl)-2-methyl-1,3-thiazole-5-carbonitrile
CID 116867072
6-(4-propoxyphenyl)-2-propylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 82219118
1-(1-iodoethyl)-4-[2-(2-methoxyethoxy)ethoxy]benzene
CID 89292471
(1R,2R)-1,2-bis[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-N,N'-dimethylethane-1,2-diamine
CID 101191094
2-(4-butan-2-ylphenoxy)-N-methylethanamine
CID 107664179
[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methanedithiol
CID 59102227
4-(4-butan-2-ylphenoxy)-2-(ethylamino)butanenitrile
CID 107667821
methyl 2-amino-4-(4-butan-2-ylphenoxy)-2-methylbutanoate
CID 107667958

Frequently Asked Questions

What is the IUPAC name of 1-[(4-butan-2-ylphenyl)methyl]-2-[(E)-[2-(diethylamino)-4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3-thiazol-5-yl]diazenyl]imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-[(4-butan-2-ylphenyl)methyl]-2-[(E)-[2-(diethylamino)-4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3-thiazol-5-yl]diazenyl]imidazole-4,5-dicarbonitrile (CID 58059925) is 1-[(4-butan-2-ylphenyl)methyl]-2-[(E)-[2-(diethylamino)-4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3-thiazol-5-yl]diazenyl]imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-[(4-butan-2-ylphenyl)methyl]-2-[(E)-[2-(diethylamino)-4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3-thiazol-5-yl]diazenyl]imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-[(4-butan-2-ylphenyl)methyl]-2-[(E)-[2-(diethylamino)-4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3-thiazol-5-yl]diazenyl]imidazole-4,5-dicarbonitrile is CCC(C)c1ccc(Cn2c(/N=N/c3sc(N(CC)CC)nc3-c3ccc(OCCOCCOC)cc3)nc(C#N)c2C#N)cc1.
What is the InChIKey of 1-[(4-butan-2-ylphenyl)methyl]-2-[(E)-[2-(diethylamino)-4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3-thiazol-5-yl]diazenyl]imidazole-4,5-dicarbonitrile?
The InChIKey is QKNSYGQYJMCYGG-XQQUEIPISA-N. The full InChI is InChI=1S/C34H40N8O3S/c1-6-24(4)26-11-9-25(10-12-26)23-42-30(22-36)29(21-35)37-33(42)40-39-32-31(38-34(46-32)41(7-2)8-3)27-13-15-28(16-14-27)45-20-19-44-18-17-43-5/h9-16,24H,6-8,17-20,23H2,1-5H3/b40-39+.
What are the key properties of 1-[(4-butan-2-ylphenyl)methyl]-2-[(E)-[2-(diethylamino)-4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3-thiazol-5-yl]diazenyl]imidazole-4,5-dicarbonitrile?
1-[(4-butan-2-ylphenyl)methyl]-2-[(E)-[2-(diethylamino)-4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3-thiazol-5-yl]diazenyl]imidazole-4,5-dicarbonitrile has a molecular weight of 640.81 g/mol, XLogP of 7.62, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-butan-2-ylphenyl)methyl]-2-[(E)-[2-(diethylamino)-4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3-thiazol-5-yl]diazenyl]imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 58059925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).