2-(1-methylpyrrol-3-yl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]ethanone

C18H23N3O2S — CID 110808246

IUPAC2-(1-methylpyrrol-3-yl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]ethanone
SMILESCn1ccc(CC(=O)N2CCCN(C(=O)Cc3cccs3)CC2)c1
InChIInChI=1S/C18H23N3O2S/c1-19-8-5-15(14-19)12-17(22)20-6-3-7-21(10-9-20)18(23)13-16-4-2-11-24-16/h2,4-5,8,11,14H,3,6-7,9-10,12-13H2,1H3
InChIKeyOSVPFOAICJHLIU-UHFFFAOYSA-N
MW345.47 g/mol
LogP1.93
Rot. Bonds4

About 2-(1-methylpyrrol-3-yl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]ethanone

2-(1-methylpyrrol-3-yl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 110808246) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 2-(1-methylpyrrol-3-yl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-methylpyrrol-3-yl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]ethanone
PubChem CID110808246
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name2-(1-methylpyrrol-3-yl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]ethanone
SMILESCn1ccc(CC(=O)N2CCCN(C(=O)Cc3cccs3)CC2)c1
InChIInChI=1S/C18H23N3O2S/c1-19-8-5-15(14-19)12-17(22)20-6-3-7-21(10-9-20)18(23)13-16-4-2-11-24-16/h2,4-5,8,11,14H,3,6-7,9-10,12-13H2,1H3
InChIKeyOSVPFOAICJHLIU-UHFFFAOYSA-N
XLogP1.93
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(1-methylpyrrol-3-yl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 110796443
2-thiophen-2-yl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364980
2-(1H-pyrrol-3-yl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]ethanone
CID 110808247
1-[4-[2-(5-chlorothiophen-2-yl)acetyl]piperazin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
CID 110815872
3-(4-methylphenyl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 110798620
N-tert-butyl-4-(2-thiophen-2-ylacetyl)-1,4-diazepane-1-carboxamide
CID 110811554
2-(1-methylpyrrol-3-yl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110807199
N-(2,2-dimethylpropyl)-4-[2-(1-methylpyrrol-3-yl)acetyl]-1,4-diazepane-1-carboxamide
CID 110813882
2-(1-methylpyrrol-3-yl)-1-piperazin-1-ylethanone
CID 82283489
1-[4-(2-methoxyacetyl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 108536457
3,3-dimethyl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]butan-1-one
CID 110818286
2,2-dimethyl-1-[4-[2-(1-methylpyrrol-3-yl)acetyl]piperazin-1-yl]propan-1-one
CID 110801545

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrrol-3-yl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(1-methylpyrrol-3-yl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]ethanone (CID 110808246) is 2-(1-methylpyrrol-3-yl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(1-methylpyrrol-3-yl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(1-methylpyrrol-3-yl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]ethanone is Cn1ccc(CC(=O)N2CCCN(C(=O)Cc3cccs3)CC2)c1.
What is the InChIKey of 2-(1-methylpyrrol-3-yl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is OSVPFOAICJHLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-19-8-5-15(14-19)12-17(22)20-6-3-7-21(10-9-20)18(23)13-16-4-2-11-24-16/h2,4-5,8,11,14H,3,6-7,9-10,12-13H2,1H3.
What are the key properties of 2-(1-methylpyrrol-3-yl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]ethanone?
2-(1-methylpyrrol-3-yl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 345.47 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrrol-3-yl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 110808246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).