2-methyl-1-[4-(1-methylbenzimidazol-5-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one

C17H24N4O3S — CID 110796978

IUPAC2-methyl-1-[4-(1-methylbenzimidazol-5-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCCN(S(=O)(=O)c2ccc3c(c2)ncn3C)CC1
InChIInChI=1S/C17H24N4O3S/c1-13(2)17(22)20-7-4-8-21(10-9-20)25(23,24)14-5-6-16-15(11-14)18-12-19(16)3/h5-6,11-13H,4,7-10H2,1-3H3
InChIKeySCBRKSNQIJVTFN-UHFFFAOYSA-N
MW364.47 g/mol
LogP1.45
Rot. Bonds3

About 2-methyl-1-[4-(1-methylbenzimidazol-5-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one

2-methyl-1-[4-(1-methylbenzimidazol-5-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one (PubChem CID 110796978) has the molecular formula C17H24N4O3S and a molecular weight of 364.47 g/mol. Its IUPAC name is 2-methyl-1-[4-(1-methylbenzimidazol-5-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-(1-methylbenzimidazol-5-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
PubChem CID110796978
Molecular FormulaC17H24N4O3S
Molecular Weight364.47 g/mol
Exact Mass364.16
IUPAC Name2-methyl-1-[4-(1-methylbenzimidazol-5-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCCN(S(=O)(=O)c2ccc3c(c2)ncn3C)CC1
InChIInChI=1S/C17H24N4O3S/c1-13(2)17(22)20-7-4-8-21(10-9-20)25(23,24)14-5-6-16-15(11-14)18-12-19(16)3/h5-6,11-13H,4,7-10H2,1-3H3
InChIKeySCBRKSNQIJVTFN-UHFFFAOYSA-N
XLogP1.45
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-methyl-1-[4-(1-methylbenzimidazol-5-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one with MolForge

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

Launch Full Analysis

Related Compounds

1-[4-(1-methylbenzimidazol-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 110796418
5-(azepan-1-ylsulfonyl)-1-methylbenzimidazole
CID 110760298
methyl 4-(1-methylbenzimidazol-5-yl)sulfonylpiperazine-1-carboxylate
CID 110818613
ethyl 4-(1-methylbenzimidazol-5-yl)sulfonylpiperazine-1-carboxylate
CID 110818643
[4-(1-methylbenzimidazol-5-yl)sulfonylpiperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 110805478
1,3-dimethyl-5-[4-(2-methylpropanoyl)piperazin-1-yl]sulfonylbenzimidazol-2-one
CID 19259561
1-[4-(1,3-benzodioxol-5-ylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796917
1-[4-(3H-benzimidazol-5-ylsulfonyl)piperazin-1-yl]-2-methylpropan-1-one
CID 110817512
2-methyl-1-[4-[4-(2-methylpropyl)phenyl]sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796956
1-[4-(2-chloro-5-methylsulfonylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 56513769
1-[4-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 75399279
5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-1,3-dimethylbenzimidazol-2-one
CID 49454545

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(1-methylbenzimidazol-5-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-(1-methylbenzimidazol-5-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one (CID 110796978) is 2-methyl-1-[4-(1-methylbenzimidazol-5-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-(1-methylbenzimidazol-5-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-(1-methylbenzimidazol-5-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one is CC(C)C(=O)N1CCCN(S(=O)(=O)c2ccc3c(c2)ncn3C)CC1.
What is the InChIKey of 2-methyl-1-[4-(1-methylbenzimidazol-5-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is SCBRKSNQIJVTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3S/c1-13(2)17(22)20-7-4-8-21(10-9-20)25(23,24)14-5-6-16-15(11-14)18-12-19(16)3/h5-6,11-13H,4,7-10H2,1-3H3.
What are the key properties of 2-methyl-1-[4-(1-methylbenzimidazol-5-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one?
2-methyl-1-[4-(1-methylbenzimidazol-5-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 364.47 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(1-methylbenzimidazol-5-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 110796978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).