1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone

C15H18N4O2 — CID 60712264

IUPAC1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)c2ccc3nc[nH]c3c2)CC1
InChIInChI=1S/C15H18N4O2/c1-11(20)18-5-2-6-19(8-7-18)15(21)12-3-4-13-14(9-12)17-10-16-13/h3-4,9-10H,2,5-8H2,1H3,(H,16,17)
InChIKeyMWIFBAORSBNPMA-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.26
Rot. Bonds1

About 1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone

1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 60712264) has the molecular formula C15H18N4O2 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone
PubChem CID60712264
Molecular FormulaC15H18N4O2
Molecular Weight286.33 g/mol
Exact Mass286.14
IUPAC Name1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)c2ccc3nc[nH]c3c2)CC1
InChIInChI=1S/C15H18N4O2/c1-11(20)18-5-2-6-19(8-7-18)15(21)12-3-4-13-14(9-12)17-10-16-13/h3-4,9-10H,2,5-8H2,1H3,(H,16,17)
InChIKeyMWIFBAORSBNPMA-UHFFFAOYSA-N
XLogP1.26
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3H-benzimidazol-5-yl-(4-methylpiperazin-1-yl)methanone
CID 18847527
3H-benzimidazol-5-yl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108544139
[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 108547387
3H-benzimidazol-5-yl-[4-(1H-pyrrole-3-carbonyl)piperazin-1-yl]methanone
CID 110814747
3H-benzimidazol-5-yl-(4,4-dimethylazepan-1-yl)methanone
CID 65282069
3H-benzimidazol-5-yl-[4-(3,4-difluorobenzoyl)piperazin-1-yl]methanone
CID 37092543
1-(3H-benzimidazole-5-carbonyl)piperidin-4-one
CID 110483748
3H-benzimidazol-5-yl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110810196
[4-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108543593
3H-benzimidazol-5-yl-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 43582193
1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(2-ethoxyphenoxy)ethanone
CID 108546406
1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 108547374

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone (CID 60712264) is 1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(C(=O)c2ccc3nc[nH]c3c2)CC1.
What is the InChIKey of 1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is MWIFBAORSBNPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-11(20)18-5-2-6-19(8-7-18)15(21)12-3-4-13-14(9-12)17-10-16-13/h3-4,9-10H,2,5-8H2,1H3,(H,16,17).
What are the key properties of 1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone?
1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 286.33 g/mol, XLogP of 1.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 60712264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).