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

C20H24N2O3S — CID 110798611

IUPAC1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
SMILESCc1ccc(OCC(=O)N2CCCN(C(=O)Cc3cccs3)CC2)cc1
InChIInChI=1S/C20H24N2O3S/c1-16-5-7-17(8-6-16)25-15-20(24)22-10-3-9-21(11-12-22)19(23)14-18-4-2-13-26-18/h2,4-8,13H,3,9-12,14-15H2,1H3
InChIKeyLIBZPOVAJZWLHS-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.74
Rot. Bonds5

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

1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone (PubChem CID 110798611) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is 1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
PubChem CID110798611
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
SMILESCc1ccc(OCC(=O)N2CCCN(C(=O)Cc3cccs3)CC2)cc1
InChIInChI=1S/C20H24N2O3S/c1-16-5-7-17(8-6-16)25-15-20(24)22-10-3-9-21(11-12-22)19(23)14-18-4-2-13-26-18/h2,4-8,13H,3,9-12,14-15H2,1H3
InChIKeyLIBZPOVAJZWLHS-UHFFFAOYSA-N
XLogP2.74
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 110818300
1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 108546404
2-(4-methylphenoxy)-1-[4-(thiophen-2-ylmethyl)piperidin-1-yl]ethanone
CID 110289470
1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 108547283
3-(4-methylphenyl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 110798620
1-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 110366127
1-[4-(2-methoxyacetyl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 108536457
1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 110796443
1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110796458
2-thiophen-2-yl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364980
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 8922837
1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenoxy)ethanone
CID 108547925

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone (CID 110798611) is 1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone is Cc1ccc(OCC(=O)N2CCCN(C(=O)Cc3cccs3)CC2)cc1.
What is the InChIKey of 1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is LIBZPOVAJZWLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-16-5-7-17(8-6-16)25-15-20(24)22-10-3-9-21(11-12-22)19(23)14-18-4-2-13-26-18/h2,4-8,13H,3,9-12,14-15H2,1H3.
What are the key properties of 1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 372.49 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 110798611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).