2-(2-ethoxyphenoxy)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone

C20H24N2O4S — CID 108546420

IUPAC2-(2-ethoxyphenoxy)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCCOc1ccccc1OCC(=O)N1CCCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C20H24N2O4S/c1-2-25-16-7-3-4-8-17(16)26-15-19(23)21-10-6-11-22(13-12-21)20(24)18-9-5-14-27-18/h3-5,7-9,14H,2,6,10-13,15H2,1H3
InChIKeyCKXQOXAQMDCWQY-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.90
Rot. Bonds6

About 2-(2-ethoxyphenoxy)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone

2-(2-ethoxyphenoxy)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 108546420) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is 2-(2-ethoxyphenoxy)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-ethoxyphenoxy)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone
PubChem CID108546420
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name2-(2-ethoxyphenoxy)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCCOc1ccccc1OCC(=O)N1CCCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C20H24N2O4S/c1-2-25-16-7-3-4-8-17(16)26-15-19(23)21-10-6-11-22(13-12-21)20(24)18-9-5-14-27-18/h3-5,7-9,14H,2,6,10-13,15H2,1H3
InChIKeyCKXQOXAQMDCWQY-UHFFFAOYSA-N
XLogP2.90
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-ethoxyphenoxy)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 108535595
1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 108546404
2-phenoxy-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110798120
1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 108546426
[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 2-(2-methylphenoxy)acetate
CID 40692284
(3-chloro-4-ethoxyphenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 137338195
1-[4-[2-(2-ethoxyphenoxy)acetyl]piperazin-1-yl]butan-1-one
CID 108568632
1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 108547283
2-(2,4-dibromophenoxy)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 26675446
1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-2-(2-ethoxyphenoxy)ethanone
CID 108544654
[4-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108929668
[4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 110801945

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyphenoxy)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(2-ethoxyphenoxy)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone (CID 108546420) is 2-(2-ethoxyphenoxy)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(2-ethoxyphenoxy)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(2-ethoxyphenoxy)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone is CCOc1ccccc1OCC(=O)N1CCCN(C(=O)c2cccs2)CC1.
What is the InChIKey of 2-(2-ethoxyphenoxy)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is CKXQOXAQMDCWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-2-25-16-7-3-4-8-17(16)26-15-19(23)21-10-6-11-22(13-12-21)20(24)18-9-5-14-27-18/h3-5,7-9,14H,2,6,10-13,15H2,1H3.
What are the key properties of 2-(2-ethoxyphenoxy)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
2-(2-ethoxyphenoxy)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 388.49 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyphenoxy)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 108546420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).