4-[[5-[[(3-butyl-1-benzothiophen-7-yl)amino]methyl]imidazol-1-yl]methyl]benzonitrile

C24H24N4S — CID 141062019

IUPAC4-[[5-[[(3-butyl-1-benzothiophen-7-yl)amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESCCCCc1csc2c(NCc3cncn3Cc3ccc(C#N)cc3)cccc12
InChIInChI=1S/C24H24N4S/c1-2-3-5-20-16-29-24-22(20)6-4-7-23(24)27-14-21-13-26-17-28(21)15-19-10-8-18(12-25)9-11-19/h4,6-11,13,16-17,27H,2-3,5,14-15H2,1H3
InChIKeyOPIIGSYFJZXBKF-UHFFFAOYSA-N
MW400.55 g/mol
LogP5.97
Rot. Bonds8

About 4-[[5-[[(3-butyl-1-benzothiophen-7-yl)amino]methyl]imidazol-1-yl]methyl]benzonitrile

4-[[5-[[(3-butyl-1-benzothiophen-7-yl)amino]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 141062019) has the molecular formula C24H24N4S and a molecular weight of 400.55 g/mol. Its IUPAC name is 4-[[5-[[(3-butyl-1-benzothiophen-7-yl)amino]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[[(3-butyl-1-benzothiophen-7-yl)amino]methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID141062019
Molecular FormulaC24H24N4S
Molecular Weight400.55 g/mol
Exact Mass400.17
IUPAC Name4-[[5-[[(3-butyl-1-benzothiophen-7-yl)amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESCCCCc1csc2c(NCc3cncn3Cc3ccc(C#N)cc3)cccc12
InChIInChI=1S/C24H24N4S/c1-2-3-5-20-16-29-24-22(20)6-4-7-23(24)27-14-21-13-26-17-28(21)15-19-10-8-18(12-25)9-11-19/h4,6-11,13,16-17,27H,2-3,5,14-15H2,1H3
InChIKeyOPIIGSYFJZXBKF-UHFFFAOYSA-N
XLogP5.97
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.55
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[5-[[(3-butyl-1-benzothiophen-7-yl)amino]methyl]imidazol-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-1-benzothiophene-2-carboxylic acid
CID 10293633
4-[[5-(2-oxopropyl)imidazol-1-yl]methyl]benzonitrile
CID 139898426
4-[[5-[2-[(2-chlorophenyl)methylamino]ethyl]imidazol-1-yl]methyl]benzonitrile
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3-[(3-ethylimidazol-4-yl)methylamino]benzonitrile
CID 66119257
1-benzyl-5-butylimidazole
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4-[[5-[[1-benzothiophen-5-yl(butyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 141062002
4-[[5-[(4-phenyl-1,3-thiazol-2-yl)methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
CID 70342191
2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetic acid;hydrobromide
CID 70230844
1-[4-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-2,2-dimethyl-3-oxobutyl]-1-[(2,3-dichlorophenyl)methylamino]-3-propylthiourea
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4-[[3-[[4-(2-ethylphenyl)phenyl]methyl]imidazol-4-yl]methyl]benzonitrile
CID 22254300
4-[[5-[(methylideneamino)methyl]imidazol-1-yl]methyl]benzonitrile
CID 90951320
4-[[5-[[(5S)-5-tert-butyl-3-(2,3-dimethylphenyl)-2-oxoimidazolidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[(3-butyl-1-benzothiophen-7-yl)amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[(3-butyl-1-benzothiophen-7-yl)amino]methyl]imidazol-1-yl]methyl]benzonitrile (CID 141062019) is 4-[[5-[[(3-butyl-1-benzothiophen-7-yl)amino]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[(3-butyl-1-benzothiophen-7-yl)amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[(3-butyl-1-benzothiophen-7-yl)amino]methyl]imidazol-1-yl]methyl]benzonitrile is CCCCc1csc2c(NCc3cncn3Cc3ccc(C#N)cc3)cccc12.
What is the InChIKey of 4-[[5-[[(3-butyl-1-benzothiophen-7-yl)amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is OPIIGSYFJZXBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4S/c1-2-3-5-20-16-29-24-22(20)6-4-7-23(24)27-14-21-13-26-17-28(21)15-19-10-8-18(12-25)9-11-19/h4,6-11,13,16-17,27H,2-3,5,14-15H2,1H3.
What are the key properties of 4-[[5-[[(3-butyl-1-benzothiophen-7-yl)amino]methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[[(3-butyl-1-benzothiophen-7-yl)amino]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 400.55 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[(3-butyl-1-benzothiophen-7-yl)amino]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 141062019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).