2-(3,4-dimethoxyphenyl)-1-[2-(5-thiophen-2-yl-1,2-oxazol-3-yl)azepan-1-yl]ethanone

C23H26N2O4S — CID 110219831

IUPAC2-(3,4-dimethoxyphenyl)-1-[2-(5-thiophen-2-yl-1,2-oxazol-3-yl)azepan-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCCCCC2c2cc(-c3cccs3)on2)cc1OC
InChIInChI=1S/C23H26N2O4S/c1-27-19-10-9-16(13-20(19)28-2)14-23(26)25-11-5-3-4-7-18(25)17-15-21(29-24-17)22-8-6-12-30-22/h6,8-10,12-13,15,18H,3-5,7,11,14H2,1-2H3
InChIKeyCRXSZYNDLMWFEN-UHFFFAOYSA-N
MW426.54 g/mol
LogP5.11
Rot. Bonds6

About 2-(3,4-dimethoxyphenyl)-1-[2-(5-thiophen-2-yl-1,2-oxazol-3-yl)azepan-1-yl]ethanone

2-(3,4-dimethoxyphenyl)-1-[2-(5-thiophen-2-yl-1,2-oxazol-3-yl)azepan-1-yl]ethanone (PubChem CID 110219831) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-[2-(5-thiophen-2-yl-1,2-oxazol-3-yl)azepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-[2-(5-thiophen-2-yl-1,2-oxazol-3-yl)azepan-1-yl]ethanone
PubChem CID110219831
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Name2-(3,4-dimethoxyphenyl)-1-[2-(5-thiophen-2-yl-1,2-oxazol-3-yl)azepan-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCCCCC2c2cc(-c3cccs3)on2)cc1OC
InChIInChI=1S/C23H26N2O4S/c1-27-19-10-9-16(13-20(19)28-2)14-23(26)25-11-5-3-4-7-18(25)17-15-21(29-24-17)22-8-6-12-30-22/h6,8-10,12-13,15,18H,3-5,7,11,14H2,1-2H3
InChIKeyCRXSZYNDLMWFEN-UHFFFAOYSA-N
XLogP5.11
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.54
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,4-dimethoxyphenyl)-1-[2-(5-propyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]ethanone
CID 22586753
2-(4-methoxyphenyl)-1-[2-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]ethanone
CID 110219894
2-(3,4-dimethoxyphenyl)-1-(2-methylpiperidin-1-yl)ethanone
CID 4167532
1-[2-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]azepan-1-yl]-2-(3-methoxyphenyl)ethanone
CID 46952877
2-(3,4-dimethoxyphenyl)-1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 51938488
2-[4-[[2-(5-thiophen-2-yl-1,2-oxazol-3-yl)azepan-1-yl]methyl]phenoxy]acetic acid
CID 110219909
pyridin-2-yl-[2-(5-thiophen-2-yl-1,2-oxazol-3-yl)azepan-1-yl]methanone
CID 110219878
2-(3,4-dimethoxyphenyl)-1-[2-(furan-2-yl)pyrrolidin-1-yl]ethanone
CID 20895626
2-(3,4-dimethoxyphenyl)-1-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
CID 125125950
1-[(2R)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 125126931
1-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 91888608
2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 94627664

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[2-(5-thiophen-2-yl-1,2-oxazol-3-yl)azepan-1-yl]ethanone?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[2-(5-thiophen-2-yl-1,2-oxazol-3-yl)azepan-1-yl]ethanone (CID 110219831) is 2-(3,4-dimethoxyphenyl)-1-[2-(5-thiophen-2-yl-1,2-oxazol-3-yl)azepan-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-[2-(5-thiophen-2-yl-1,2-oxazol-3-yl)azepan-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-[2-(5-thiophen-2-yl-1,2-oxazol-3-yl)azepan-1-yl]ethanone is COc1ccc(CC(=O)N2CCCCCC2c2cc(-c3cccs3)on2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-[2-(5-thiophen-2-yl-1,2-oxazol-3-yl)azepan-1-yl]ethanone?
The InChIKey is CRXSZYNDLMWFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-27-19-10-9-16(13-20(19)28-2)14-23(26)25-11-5-3-4-7-18(25)17-15-21(29-24-17)22-8-6-12-30-22/h6,8-10,12-13,15,18H,3-5,7,11,14H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-[2-(5-thiophen-2-yl-1,2-oxazol-3-yl)azepan-1-yl]ethanone?
2-(3,4-dimethoxyphenyl)-1-[2-(5-thiophen-2-yl-1,2-oxazol-3-yl)azepan-1-yl]ethanone has a molecular weight of 426.54 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-[2-(5-thiophen-2-yl-1,2-oxazol-3-yl)azepan-1-yl]ethanone is sourced from PubChem (CID 110219831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).