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

C17H21N3O2S — CID 110808247

IUPAC2-(1H-pyrrol-3-yl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cc1cc[nH]c1)N1CCCN(C(=O)Cc2cccs2)CC1
InChIInChI=1S/C17H21N3O2S/c21-16(11-14-4-5-18-13-14)19-6-2-7-20(9-8-19)17(22)12-15-3-1-10-23-15/h1,3-5,10,13,18H,2,6-9,11-12H2
InChIKeyDGVSODPMWCNXPD-UHFFFAOYSA-N
MW331.44 g/mol
LogP1.92
Rot. Bonds4

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

2-(1H-pyrrol-3-yl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 110808247) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-(1H-pyrrol-3-yl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(1H-pyrrol-3-yl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]ethanone
PubChem CID110808247
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name2-(1H-pyrrol-3-yl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cc1cc[nH]c1)N1CCCN(C(=O)Cc2cccs2)CC1
InChIInChI=1S/C17H21N3O2S/c21-16(11-14-4-5-18-13-14)19-6-2-7-20(9-8-19)17(22)12-15-3-1-10-23-15/h1,3-5,10,13,18H,2,6-9,11-12H2
InChIKeyDGVSODPMWCNXPD-UHFFFAOYSA-N
XLogP1.92
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-[4-(1H-pyrrole-3-carbonyl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 110802567
2-thiophen-2-yl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364980
2-(1H-pyrrol-3-yl)-1-[4-[2-(1H-pyrrol-3-yl)acetyl]piperazin-1-yl]ethanone
CID 110815904
2-(1-methylpyrrol-3-yl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]ethanone
CID 110808246
1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 110796443
1-(4-methylpiperazin-1-yl)-2-(1H-pyrrol-3-yl)ethanone
CID 110769100
benzyl 4-(2-thiophen-2-ylacetyl)-1,4-diazepane-1-carboxylate
CID 110798615
1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110798701
3-(4-methylphenyl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 110798620
1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 137337229
N-tert-butyl-4-(2-thiophen-2-ylacetyl)-1,4-diazepane-1-carboxamide
CID 110811554
1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110807200

Frequently Asked Questions

What is the IUPAC name of 2-(1H-pyrrol-3-yl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(1H-pyrrol-3-yl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]ethanone (CID 110808247) is 2-(1H-pyrrol-3-yl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(1H-pyrrol-3-yl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(1H-pyrrol-3-yl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]ethanone is O=C(Cc1cc[nH]c1)N1CCCN(C(=O)Cc2cccs2)CC1.
What is the InChIKey of 2-(1H-pyrrol-3-yl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is DGVSODPMWCNXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c21-16(11-14-4-5-18-13-14)19-6-2-7-20(9-8-19)17(22)12-15-3-1-10-23-15/h1,3-5,10,13,18H,2,6-9,11-12H2.
What are the key properties of 2-(1H-pyrrol-3-yl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]ethanone?
2-(1H-pyrrol-3-yl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 331.44 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-pyrrol-3-yl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 110808247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).