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

C18H20N2O3S — CID 110798120

IUPAC2-phenoxy-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(COc1ccccc1)N1CCCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C18H20N2O3S/c21-17(14-23-15-6-2-1-3-7-15)19-9-5-10-20(12-11-19)18(22)16-8-4-13-24-16/h1-4,6-8,13H,5,9-12,14H2
InChIKeyLIGKICVPDATDDG-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.50
Rot. Bonds4

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

2-phenoxy-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 110798120) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 2-phenoxy-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-phenoxy-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone
PubChem CID110798120
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name2-phenoxy-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(COc1ccccc1)N1CCCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C18H20N2O3S/c21-17(14-23-15-6-2-1-3-7-15)19-9-5-10-20(12-11-19)18(22)16-8-4-13-24-16/h1-4,6-8,13H,5,9-12,14H2
InChIKeyLIGKICVPDATDDG-UHFFFAOYSA-N
XLogP2.50
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-(2-ethoxyphenoxy)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108546420
4-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethoxy]benzamide
CID 8608210
2-(2,3-dihydro-1H-inden-5-yloxy)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 9022751
2-phenoxy-1-[4-(thiophene-2-carbonyl)piperidin-1-yl]ethanone
CID 110394361
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
2-(2-ethoxyphenoxy)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 108535595
2-phenoxy-1-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone
CID 108547572
[4-(3-phenoxypropyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 78809997
1-(azetidin-1-yl)-2-(4-phenoxyphenoxy)ethanone
CID 47018240
1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 110798222
1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 108547203
2-(3-methoxyphenyl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110798155

Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-phenoxy-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone (CID 110798120) is 2-phenoxy-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-phenoxy-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-phenoxy-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone is O=C(COc1ccccc1)N1CCCN(C(=O)c2cccs2)CC1.
What is the InChIKey of 2-phenoxy-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is LIGKICVPDATDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c21-17(14-23-15-6-2-1-3-7-15)19-9-5-10-20(12-11-19)18(22)16-8-4-13-24-16/h1-4,6-8,13H,5,9-12,14H2.
What are the key properties of 2-phenoxy-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
2-phenoxy-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 344.44 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 110798120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).