4-[[5-[[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile

C22H23N5OS — CID 51350505

IUPAC4-[[5-[[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN2CCCN(C(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C22H23N5OS/c23-13-18-4-6-19(7-5-18)15-27-17-24-14-20(27)16-25-8-2-9-26(11-10-25)22(28)21-3-1-12-29-21/h1,3-7,12,14,17H,2,8-11,15-16H2
InChIKeyYKYOAODCJCHABC-UHFFFAOYSA-N
MW405.53 g/mol
LogP3.21
Rot. Bonds5

About 4-[[5-[[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile

4-[[5-[[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 51350505) has the molecular formula C22H23N5OS and a molecular weight of 405.53 g/mol. Its IUPAC name is 4-[[5-[[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID51350505
Molecular FormulaC22H23N5OS
Molecular Weight405.53 g/mol
Exact Mass405.16
IUPAC Name4-[[5-[[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN2CCCN(C(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C22H23N5OS/c23-13-18-4-6-19(7-5-18)15-27-17-24-14-20(27)16-25-8-2-9-26(11-10-25)22(28)21-3-1-12-29-21/h1,3-7,12,14,17H,2,8-11,15-16H2
InChIKeyYKYOAODCJCHABC-UHFFFAOYSA-N
XLogP3.21
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[5-[[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile (CID 51350505) is 4-[[5-[[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cncc2CN2CCCN(C(=O)c3cccs3)CC2)cc1.
What is the InChIKey of 4-[[5-[[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is YKYOAODCJCHABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5OS/c23-13-18-4-6-19(7-5-18)15-27-17-24-14-20(27)16-25-8-2-9-26(11-10-25)22(28)21-3-1-12-29-21/h1,3-7,12,14,17H,2,8-11,15-16H2.
What are the key properties of 4-[[5-[[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 405.53 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 51350505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).