3H-benzimidazol-5-yl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone

C16H22N4O3S — CID 110810196

IUPAC3H-benzimidazol-5-yl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCCCS(=O)(=O)N1CCCN(C(=O)c2ccc3nc[nH]c3c2)CC1
InChIInChI=1S/C16H22N4O3S/c1-2-10-24(22,23)20-7-3-6-19(8-9-20)16(21)13-4-5-14-15(11-13)18-12-17-14/h4-5,11-12H,2-3,6-10H2,1H3,(H,17,18)
InChIKeyHMXGLVYCUYYANI-UHFFFAOYSA-N
MW350.44 g/mol
LogP1.45
Rot. Bonds4

About 3H-benzimidazol-5-yl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone

3H-benzimidazol-5-yl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone (PubChem CID 110810196) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is 3H-benzimidazol-5-yl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name3H-benzimidazol-5-yl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
PubChem CID110810196
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC Name3H-benzimidazol-5-yl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCCCS(=O)(=O)N1CCCN(C(=O)c2ccc3nc[nH]c3c2)CC1
InChIInChI=1S/C16H22N4O3S/c1-2-10-24(22,23)20-7-3-6-19(8-9-20)16(21)13-4-5-14-15(11-13)18-12-17-14/h4-5,11-12H,2-3,6-10H2,1H3,(H,17,18)
InChIKeyHMXGLVYCUYYANI-UHFFFAOYSA-N
XLogP1.45
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3H-benzimidazol-5-yl-[4-(2-phenylethylsulfonyl)piperazin-1-yl]methanone
CID 110347120
1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 60712264
phenyl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798192
(3-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798366
(4-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798399
3H-benzimidazol-5-yl-(4-methylpiperazin-1-yl)methanone
CID 18847527
(4-ethylsulfonyl-1,4-diazepan-1-yl)-(2-methyl-3H-benzimidazol-5-yl)methanone
CID 110810124
[4-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108543593
3H-benzimidazol-5-yl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108544139
3H-benzimidazol-5-yl-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 26866142
[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 108547387
1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(2-ethoxyphenoxy)ethanone
CID 108546406

Frequently Asked Questions

What is the IUPAC name of 3H-benzimidazol-5-yl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of 3H-benzimidazol-5-yl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone (CID 110810196) is 3H-benzimidazol-5-yl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for 3H-benzimidazol-5-yl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for 3H-benzimidazol-5-yl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone is CCCS(=O)(=O)N1CCCN(C(=O)c2ccc3nc[nH]c3c2)CC1.
What is the InChIKey of 3H-benzimidazol-5-yl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone?
The InChIKey is HMXGLVYCUYYANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S/c1-2-10-24(22,23)20-7-3-6-19(8-9-20)16(21)13-4-5-14-15(11-13)18-12-17-14/h4-5,11-12H,2-3,6-10H2,1H3,(H,17,18).
What are the key properties of 3H-benzimidazol-5-yl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone?
3H-benzimidazol-5-yl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone has a molecular weight of 350.44 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-benzimidazol-5-yl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 110810196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).