1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one

C14H20N2O2S — CID 110796443

IUPAC1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(C(=O)Cc2cccs2)CC1
InChIInChI=1S/C14H20N2O2S/c1-2-13(17)15-6-4-7-16(9-8-15)14(18)11-12-5-3-10-19-12/h3,5,10H,2,4,6-9,11H2,1H3
InChIKeyABWWAHIALFNSHW-UHFFFAOYSA-N
MW280.39 g/mol
LogP1.76
Rot. Bonds3

About 1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one

1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 110796443) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID110796443
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(C(=O)Cc2cccs2)CC1
InChIInChI=1S/C14H20N2O2S/c1-2-13(17)15-6-4-7-16(9-8-15)14(18)11-12-5-3-10-19-12/h3,5,10H,2,4,6-9,11H2,1H3
InChIKeyABWWAHIALFNSHW-UHFFFAOYSA-N
XLogP1.76
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-thiophen-2-yl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364980
N-tert-butyl-4-(2-thiophen-2-ylacetyl)-1,4-diazepane-1-carboxamide
CID 110811554
2-(1-methylpyrrol-3-yl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]ethanone
CID 110808246
1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 108546404
1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 108547283
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
1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 108544530
3-(4-methylphenyl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 110798620
2-(1H-pyrrol-3-yl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]ethanone
CID 110808247
1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 137337229
1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 110798611

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one (CID 110796443) is 1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one is CCC(=O)N1CCCN(C(=O)Cc2cccs2)CC1.
What is the InChIKey of 1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is ABWWAHIALFNSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-2-13(17)15-6-4-7-16(9-8-15)14(18)11-12-5-3-10-19-12/h3,5,10H,2,4,6-9,11H2,1H3.
What are the key properties of 1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one?
1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 280.39 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 110796443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).