1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone

C20H24N2O4S — CID 108544530

IUPAC1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
SMILESCOc1cccc(OC)c1C(=O)N1CCCN(C(=O)Cc2cccs2)CC1
InChIInChI=1S/C20H24N2O4S/c1-25-16-7-3-8-17(26-2)19(16)20(24)22-10-5-9-21(11-12-22)18(23)14-15-6-4-13-27-15/h3-4,6-8,13H,5,9-12,14H2,1-2H3
InChIKeyXZBCTVYNYCWXHQ-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.68
Rot. Bonds5

About 1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone

1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone (PubChem CID 108544530) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is 1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
PubChem CID108544530
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
SMILESCOc1cccc(OC)c1C(=O)N1CCCN(C(=O)Cc2cccs2)CC1
InChIInChI=1S/C20H24N2O4S/c1-25-16-7-3-8-17(26-2)19(16)20(24)22-10-5-9-21(11-12-22)18(23)14-15-6-4-13-27-15/h3-4,6-8,13H,5,9-12,14H2,1-2H3
InChIKeyXZBCTVYNYCWXHQ-UHFFFAOYSA-N
XLogP2.68
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 110796443
1-[4-(2-methoxy-5-methylbenzoyl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 110802544
2-thiophen-2-yl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364980
2-(3,4-dimethoxyphenyl)-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364994
1-[4-(2-methoxyacetyl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 108536457
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-(2-methoxy-5-methylphenyl)acetyl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 110802590
1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 137337229
1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796836
N-tert-butyl-4-(2-thiophen-2-ylacetyl)-1,4-diazepane-1-carboxamide
CID 110811554
1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 110798609

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone (CID 108544530) is 1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone is COc1cccc(OC)c1C(=O)N1CCCN(C(=O)Cc2cccs2)CC1.
What is the InChIKey of 1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is XZBCTVYNYCWXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-25-16-7-3-8-17(26-2)19(16)20(24)22-10-5-9-21(11-12-22)18(23)14-15-6-4-13-27-15/h3-4,6-8,13H,5,9-12,14H2,1-2H3.
What are the key properties of 1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 388.49 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 108544530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).