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

C24H24N4S — CID 141062002

IUPAC4-[[5-[[1-benzothiophen-5-yl(butyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESCCCCN(Cc1cncn1Cc1ccc(C#N)cc1)c1ccc2sccc2c1
InChIInChI=1S/C24H24N4S/c1-2-3-11-27(22-8-9-24-21(13-22)10-12-29-24)17-23-15-26-18-28(23)16-20-6-4-19(14-25)5-7-20/h4-10,12-13,15,18H,2-3,11,16-17H2,1H3
InChIKeyYZHOKQFTPKWWSA-UHFFFAOYSA-N
MW400.55 g/mol
LogP5.82
Rot. Bonds8

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

4-[[5-[[1-benzothiophen-5-yl(butyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 141062002) has the molecular formula C24H24N4S and a molecular weight of 400.55 g/mol. Its IUPAC name is 4-[[5-[[1-benzothiophen-5-yl(butyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[[1-benzothiophen-5-yl(butyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID141062002
Molecular FormulaC24H24N4S
Molecular Weight400.55 g/mol
Exact Mass400.17
IUPAC Name4-[[5-[[1-benzothiophen-5-yl(butyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESCCCCN(Cc1cncn1Cc1ccc(C#N)cc1)c1ccc2sccc2c1
InChIInChI=1S/C24H24N4S/c1-2-3-11-27(22-8-9-24-21(13-22)10-12-29-24)17-23-15-26-18-28(23)16-20-6-4-19(14-25)5-7-20/h4-10,12-13,15,18H,2-3,11,16-17H2,1H3
InChIKeyYZHOKQFTPKWWSA-UHFFFAOYSA-N
XLogP5.82
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.55
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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4-[[3-[[4-(2-chloro-4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]benzonitrile
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CID 90716783
1-[3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]propyl]-1-[(2,3-dichlorophenyl)methyl]-3-(4-methoxyphenyl)thiourea
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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[1-benzothiophen-5-yl(butyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[1-benzothiophen-5-yl(butyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile (CID 141062002) is 4-[[5-[[1-benzothiophen-5-yl(butyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[1-benzothiophen-5-yl(butyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[1-benzothiophen-5-yl(butyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile is CCCCN(Cc1cncn1Cc1ccc(C#N)cc1)c1ccc2sccc2c1.
What is the InChIKey of 4-[[5-[[1-benzothiophen-5-yl(butyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is YZHOKQFTPKWWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4S/c1-2-3-11-27(22-8-9-24-21(13-22)10-12-29-24)17-23-15-26-18-28(23)16-20-6-4-19(14-25)5-7-20/h4-10,12-13,15,18H,2-3,11,16-17H2,1H3.
What are the key properties of 4-[[5-[[1-benzothiophen-5-yl(butyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[[1-benzothiophen-5-yl(butyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 400.55 g/mol, XLogP of 5.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[1-benzothiophen-5-yl(butyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 141062002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).