2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone

C24H30N4O2S — CID 155969854

IUPAC2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCCOc1ccc2nc(SCC(=O)N3CCCN(Cc4ccccc4C)CC3)[nH]c2c1
InChIInChI=1S/C24H30N4O2S/c1-3-30-20-9-10-21-22(15-20)26-24(25-21)31-17-23(29)28-12-6-11-27(13-14-28)16-19-8-5-4-7-18(19)2/h4-5,7-10,15H,3,6,11-14,16-17H2,1-2H3,(H,25,26)
InChIKeyYOAHPBJWEQRWNU-UHFFFAOYSA-N
MW438.60 g/mol
LogP4.10
Rot. Bonds7

About 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone

2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 155969854) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID155969854
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC Name2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCCOc1ccc2nc(SCC(=O)N3CCCN(Cc4ccccc4C)CC3)[nH]c2c1
InChIInChI=1S/C24H30N4O2S/c1-3-30-20-9-10-21-22(15-20)26-24(25-21)31-17-23(29)28-12-6-11-27(13-14-28)16-19-8-5-4-7-18(19)2/h4-5,7-10,15H,3,6,11-14,16-17H2,1-2H3,(H,25,26)
InChIKeyYOAHPBJWEQRWNU-UHFFFAOYSA-N
XLogP4.10
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone 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 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone (CID 155969854) is 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone is CCOc1ccc2nc(SCC(=O)N3CCCN(Cc4ccccc4C)CC3)[nH]c2c1.
What is the InChIKey of 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is YOAHPBJWEQRWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-3-30-20-9-10-21-22(15-20)26-24(25-21)31-17-23(29)28-12-6-11-27(13-14-28)16-19-8-5-4-7-18(19)2/h4-5,7-10,15H,3,6,11-14,16-17H2,1-2H3,(H,25,26).
What are the key properties of 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone?
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 438.60 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 155969854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).