1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-3-yl)ethanone

C20H23N5O2 — CID 110816410

IUPAC1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
SMILESCn1ccc(CC(=O)N2CCCN(C(=O)c3ccc4nc[nH]c4c3)CC2)c1
InChIInChI=1S/C20H23N5O2/c1-23-8-5-15(13-23)11-19(26)24-6-2-7-25(10-9-24)20(27)16-3-4-17-18(12-16)22-14-21-17/h3-5,8,12-14H,2,6-7,9-11H2,1H3,(H,21,22)
InChIKeyRELRFTYPUIAKER-UHFFFAOYSA-N
MW365.44 g/mol
LogP1.82
Rot. Bonds3

About 1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-3-yl)ethanone

1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-3-yl)ethanone (PubChem CID 110816410) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is 1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
PubChem CID110816410
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Name1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
SMILESCn1ccc(CC(=O)N2CCCN(C(=O)c3ccc4nc[nH]c4c3)CC2)c1
InChIInChI=1S/C20H23N5O2/c1-23-8-5-15(13-23)11-19(26)24-6-2-7-25(10-9-24)20(27)16-3-4-17-18(12-16)22-14-21-17/h3-5,8,12-14H,2,6-7,9-11H2,1H3,(H,21,22)
InChIKeyRELRFTYPUIAKER-UHFFFAOYSA-N
XLogP1.82
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 60712264
1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
CID 110816557
3H-benzimidazol-5-yl-(4-methylpiperazin-1-yl)methanone
CID 18847527
2-(1-methylpyrrol-3-yl)-1-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110816466
1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 108547374
1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(2-ethoxyphenoxy)ethanone
CID 108546406
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
[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 108547387
3H-benzimidazol-5-yl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110810196
3H-benzimidazol-5-yl-[4-(1H-pyrrole-3-carbonyl)piperazin-1-yl]methanone
CID 110814747
1-[4-(4-ethoxy-3-methylbenzoyl)piperazin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
CID 110815280

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-3-yl)ethanone?
The IUPAC name of 1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-3-yl)ethanone (CID 110816410) is 1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-3-yl)ethanone.
What is the SMILES notation for 1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-3-yl)ethanone?
The canonical SMILES for 1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-3-yl)ethanone is Cn1ccc(CC(=O)N2CCCN(C(=O)c3ccc4nc[nH]c4c3)CC2)c1.
What is the InChIKey of 1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-3-yl)ethanone?
The InChIKey is RELRFTYPUIAKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-23-8-5-15(13-23)11-19(26)24-6-2-7-25(10-9-24)20(27)16-3-4-17-18(12-16)22-14-21-17/h3-5,8,12-14H,2,6-7,9-11H2,1H3,(H,21,22).
What are the key properties of 1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-3-yl)ethanone?
1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-3-yl)ethanone has a molecular weight of 365.44 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-3-yl)ethanone is sourced from PubChem (CID 110816410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).