7-(2,6-dimethoxyphenyl)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepane-2-carbaldehyde

C25H28N2O3S — CID 174685602

IUPAC7-(2,6-dimethoxyphenyl)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepane-2-carbaldehyde
SMILESCOc1cccc(OC)c1C1CCCCC(C=O)N1Cc1csc(-c2ccccc2)n1
InChIInChI=1S/C25H28N2O3S/c1-29-22-13-8-14-23(30-2)24(22)21-12-7-6-11-20(16-28)27(21)15-19-17-31-25(26-19)18-9-4-3-5-10-18/h3-5,8-10,13-14,16-17,20-21H,6-7,11-12,15H2,1-2H3
InChIKeyGZUKBAVOUAGIDK-UHFFFAOYSA-N
MW436.58 g/mol
LogP5.51
Rot. Bonds7

About 7-(2,6-dimethoxyphenyl)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepane-2-carbaldehyde

7-(2,6-dimethoxyphenyl)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepane-2-carbaldehyde (PubChem CID 174685602) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is 7-(2,6-dimethoxyphenyl)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepane-2-carbaldehyde.

Molecular Properties

Compound Name7-(2,6-dimethoxyphenyl)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepane-2-carbaldehyde
PubChem CID174685602
Molecular FormulaC25H28N2O3S
Molecular Weight436.58 g/mol
Exact Mass436.18
IUPAC Name7-(2,6-dimethoxyphenyl)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepane-2-carbaldehyde
SMILESCOc1cccc(OC)c1C1CCCCC(C=O)N1Cc1csc(-c2ccccc2)n1
InChIInChI=1S/C25H28N2O3S/c1-29-22-13-8-14-23(30-2)24(22)21-12-7-6-11-20(16-28)27(21)15-19-17-31-25(26-19)18-9-4-3-5-10-18/h3-5,8-10,13-14,16-17,20-21H,6-7,11-12,15H2,1-2H3
InChIKeyGZUKBAVOUAGIDK-UHFFFAOYSA-N
XLogP5.51
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.58
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

7-(2,6-dimethoxyphenyl)-1-[(3-pyridin-4-ylphenyl)methyl]azepane-2-carbaldehyde
CID 174685489
(6R)-6-(2,6-dimethoxyphenyl)-1-(quinolin-2-ylmethyl)piperidine-2-carbaldehyde
CID 174697806
7-(2,6-dimethoxyphenyl)-1-[(9-methylcarbazol-3-yl)methyl]azepane-2-carbaldehyde
CID 174685587
4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 4826311
6-(2,6-dimethoxyphenyl)-1-[(3-pyrazol-1-ylphenyl)methyl]piperidine-2-carbaldehyde
CID 174685596
4-[[4-(2-methoxy-6-methylphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 70809759
4-[[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 95322878
4-[[4-(4-fluoro-2-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 70809761
2-(2-methoxyphenoxy)-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 30086333
(2R)-1-benzyl-2-(2,6-dimethoxyphenyl)pyrrolidine
CID 124500714
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 46975041
1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 51600193

Frequently Asked Questions

What is the IUPAC name of 7-(2,6-dimethoxyphenyl)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepane-2-carbaldehyde?
The IUPAC name of 7-(2,6-dimethoxyphenyl)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepane-2-carbaldehyde (CID 174685602) is 7-(2,6-dimethoxyphenyl)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepane-2-carbaldehyde.
What is the SMILES notation for 7-(2,6-dimethoxyphenyl)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepane-2-carbaldehyde?
The canonical SMILES for 7-(2,6-dimethoxyphenyl)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepane-2-carbaldehyde is COc1cccc(OC)c1C1CCCCC(C=O)N1Cc1csc(-c2ccccc2)n1.
What is the InChIKey of 7-(2,6-dimethoxyphenyl)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepane-2-carbaldehyde?
The InChIKey is GZUKBAVOUAGIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3S/c1-29-22-13-8-14-23(30-2)24(22)21-12-7-6-11-20(16-28)27(21)15-19-17-31-25(26-19)18-9-4-3-5-10-18/h3-5,8-10,13-14,16-17,20-21H,6-7,11-12,15H2,1-2H3.
What are the key properties of 7-(2,6-dimethoxyphenyl)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepane-2-carbaldehyde?
7-(2,6-dimethoxyphenyl)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepane-2-carbaldehyde has a molecular weight of 436.58 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,6-dimethoxyphenyl)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepane-2-carbaldehyde is sourced from PubChem (CID 174685602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).