5-(azepan-1-yl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carbonitrile

C18H21N3O3 — CID 664138

IUPAC5-(azepan-1-yl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(-c2nc(C#N)c(N3CCCCCC3)o2)cc1OC
InChIInChI=1S/C18H21N3O3/c1-22-15-8-7-13(11-16(15)23-2)17-20-14(12-19)18(24-17)21-9-5-3-4-6-10-21/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyZKMSQFNCYCQUPB-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.61
Rot. Bonds4

About 5-(azepan-1-yl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carbonitrile

5-(azepan-1-yl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carbonitrile (PubChem CID 664138) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 5-(azepan-1-yl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(azepan-1-yl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carbonitrile
PubChem CID664138
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name5-(azepan-1-yl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(-c2nc(C#N)c(N3CCCCCC3)o2)cc1OC
InChIInChI=1S/C18H21N3O3/c1-22-15-8-7-13(11-16(15)23-2)17-20-14(12-19)18(24-17)21-9-5-3-4-6-10-21/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyZKMSQFNCYCQUPB-UHFFFAOYSA-N
XLogP3.61
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-yl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-(azepan-1-yl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carbonitrile (CID 664138) is 5-(azepan-1-yl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(azepan-1-yl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-(azepan-1-yl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carbonitrile is COc1ccc(-c2nc(C#N)c(N3CCCCCC3)o2)cc1OC.
What is the InChIKey of 5-(azepan-1-yl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carbonitrile?
The InChIKey is ZKMSQFNCYCQUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-22-15-8-7-13(11-16(15)23-2)17-20-14(12-19)18(24-17)21-9-5-3-4-6-10-21/h7-8,11H,3-6,9-10H2,1-2H3.
What are the key properties of 5-(azepan-1-yl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carbonitrile?
5-(azepan-1-yl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carbonitrile has a molecular weight of 327.38 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-yl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 664138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).