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

C21H26N2O3S — CID 108547283

IUPAC1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
SMILESCCc1ccccc1OCC(=O)N1CCCN(C(=O)Cc2cccs2)CC1
InChIInChI=1S/C21H26N2O3S/c1-2-17-7-3-4-9-19(17)26-16-21(25)23-11-6-10-22(12-13-23)20(24)15-18-8-5-14-27-18/h3-5,7-9,14H,2,6,10-13,15-16H2,1H3
InChIKeySIZXRHNPPKWHJB-UHFFFAOYSA-N
MW386.52 g/mol
LogP2.99
Rot. Bonds6

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

1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone (PubChem CID 108547283) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
PubChem CID108547283
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
SMILESCCc1ccccc1OCC(=O)N1CCCN(C(=O)Cc2cccs2)CC1
InChIInChI=1S/C21H26N2O3S/c1-2-17-7-3-4-9-19(17)26-16-21(25)23-11-6-10-22(12-13-23)20(24)15-18-8-5-14-27-18/h3-5,7-9,14H,2,6,10-13,15-16H2,1H3
InChIKeySIZXRHNPPKWHJB-UHFFFAOYSA-N
XLogP2.99
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 108546404
1-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 110366127
1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 110798611
1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 110796443
3-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108543385
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
2-(1-adamantyl)-1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108545386
2-(2-ethoxyphenoxy)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108546420
1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108547093

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone (CID 108547283) is 1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone is CCc1ccccc1OCC(=O)N1CCCN(C(=O)Cc2cccs2)CC1.
What is the InChIKey of 1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is SIZXRHNPPKWHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-2-17-7-3-4-9-19(17)26-16-21(25)23-11-6-10-22(12-13-23)20(24)15-18-8-5-14-27-18/h3-5,7-9,14H,2,6,10-13,15-16H2,1H3.
What are the key properties of 1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 386.52 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 108547283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).