1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone

C21H26N2O4S — CID 108546404

IUPAC1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
SMILESCCOc1ccccc1OCC(=O)N1CCCN(C(=O)Cc2cccs2)CC1
InChIInChI=1S/C21H26N2O4S/c1-2-26-18-8-3-4-9-19(18)27-16-21(25)23-11-6-10-22(12-13-23)20(24)15-17-7-5-14-28-17/h3-5,7-9,14H,2,6,10-13,15-16H2,1H3
InChIKeyBOGBKZAOJRMFQD-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.83
Rot. Bonds7

About 1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone

1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone (PubChem CID 108546404) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is 1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
PubChem CID108546404
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
SMILESCCOc1ccccc1OCC(=O)N1CCCN(C(=O)Cc2cccs2)CC1
InChIInChI=1S/C21H26N2O4S/c1-2-26-18-8-3-4-9-19(18)27-16-21(25)23-11-6-10-22(12-13-23)20(24)15-17-7-5-14-28-17/h3-5,7-9,14H,2,6,10-13,15-16H2,1H3
InChIKeyBOGBKZAOJRMFQD-UHFFFAOYSA-N
XLogP2.83
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 108547283
1-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 110366127
2-(2-ethoxyphenoxy)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108546420
1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 110798611
1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 108546426
1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 110796443
2-(2-ethoxyphenoxy)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 108535595
1-[4-(2-methoxyacetyl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 108536457
2-thiophen-2-yl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364980
1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 108544530
1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 110818300
1-[4-[2-(2-ethoxyphenoxy)acetyl]piperazin-1-yl]butan-1-one
CID 108568632

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone (CID 108546404) is 1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone is CCOc1ccccc1OCC(=O)N1CCCN(C(=O)Cc2cccs2)CC1.
What is the InChIKey of 1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is BOGBKZAOJRMFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-2-26-18-8-3-4-9-19(18)27-16-21(25)23-11-6-10-22(12-13-23)20(24)15-17-7-5-14-28-17/h3-5,7-9,14H,2,6,10-13,15-16H2,1H3.
What are the key properties of 1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 402.52 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 108546404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).