3H-benzimidazol-5-yl-[4-(4-pyrazol-1-ylbutan-2-yl)-1,4-diazepan-1-yl]methanone

C20H26N6O — CID 138380513

IUPAC3H-benzimidazol-5-yl-[4-(4-pyrazol-1-ylbutan-2-yl)-1,4-diazepan-1-yl]methanone
SMILESCC(CCn1cccn1)N1CCCN(C(=O)c2ccc3nc[nH]c3c2)CC1
InChIInChI=1S/C20H26N6O/c1-16(6-11-26-10-2-7-23-26)24-8-3-9-25(13-12-24)20(27)17-4-5-18-19(14-17)22-15-21-18/h2,4-5,7,10,14-16H,3,6,8-9,11-13H2,1H3,(H,21,22)
InChIKeyRRFRHEBHCQHXNV-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.39
Rot. Bonds5

About 3H-benzimidazol-5-yl-[4-(4-pyrazol-1-ylbutan-2-yl)-1,4-diazepan-1-yl]methanone

3H-benzimidazol-5-yl-[4-(4-pyrazol-1-ylbutan-2-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 138380513) has the molecular formula C20H26N6O and a molecular weight of 366.47 g/mol. Its IUPAC name is 3H-benzimidazol-5-yl-[4-(4-pyrazol-1-ylbutan-2-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name3H-benzimidazol-5-yl-[4-(4-pyrazol-1-ylbutan-2-yl)-1,4-diazepan-1-yl]methanone
PubChem CID138380513
Molecular FormulaC20H26N6O
Molecular Weight366.47 g/mol
Exact Mass366.22
IUPAC Name3H-benzimidazol-5-yl-[4-(4-pyrazol-1-ylbutan-2-yl)-1,4-diazepan-1-yl]methanone
SMILESCC(CCn1cccn1)N1CCCN(C(=O)c2ccc3nc[nH]c3c2)CC1
InChIInChI=1S/C20H26N6O/c1-16(6-11-26-10-2-7-23-26)24-8-3-9-25(13-12-24)20(27)17-4-5-18-19(14-17)22-15-21-18/h2,4-5,7,10,14-16H,3,6,8-9,11-13H2,1H3,(H,21,22)
InChIKeyRRFRHEBHCQHXNV-UHFFFAOYSA-N
XLogP2.39
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 60712264
3H-benzimidazol-5-yl-(4-methylpiperazin-1-yl)methanone
CID 18847527
3H-benzimidazol-5-yl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110810196
3H-benzimidazol-5-yl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108544139
3H-benzimidazol-5-yl-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone
CID 137340057
3H-benzimidazol-5-yl-[4-(2-hydroxypropyl)piperazin-1-yl]methanone
CID 56802688
1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
CID 110816410
[4-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108543593
1-[4-(4-pyrazol-1-ylbutan-2-yl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 138808887
1-[3-(3H-benzimidazole-5-carbonyl)-3,6-diazabicyclo[3.2.1]octan-6-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 167749364
[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-methoxyphenoxy)ethanone
CID 108547374

Frequently Asked Questions

What is the IUPAC name of 3H-benzimidazol-5-yl-[4-(4-pyrazol-1-ylbutan-2-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of 3H-benzimidazol-5-yl-[4-(4-pyrazol-1-ylbutan-2-yl)-1,4-diazepan-1-yl]methanone (CID 138380513) is 3H-benzimidazol-5-yl-[4-(4-pyrazol-1-ylbutan-2-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for 3H-benzimidazol-5-yl-[4-(4-pyrazol-1-ylbutan-2-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for 3H-benzimidazol-5-yl-[4-(4-pyrazol-1-ylbutan-2-yl)-1,4-diazepan-1-yl]methanone is CC(CCn1cccn1)N1CCCN(C(=O)c2ccc3nc[nH]c3c2)CC1.
What is the InChIKey of 3H-benzimidazol-5-yl-[4-(4-pyrazol-1-ylbutan-2-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is RRFRHEBHCQHXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O/c1-16(6-11-26-10-2-7-23-26)24-8-3-9-25(13-12-24)20(27)17-4-5-18-19(14-17)22-15-21-18/h2,4-5,7,10,14-16H,3,6,8-9,11-13H2,1H3,(H,21,22).
What are the key properties of 3H-benzimidazol-5-yl-[4-(4-pyrazol-1-ylbutan-2-yl)-1,4-diazepan-1-yl]methanone?
3H-benzimidazol-5-yl-[4-(4-pyrazol-1-ylbutan-2-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 366.47 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-benzimidazol-5-yl-[4-(4-pyrazol-1-ylbutan-2-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 138380513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).