5-(azepan-1-yl)-2-[5-[(4-chlorophenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile

C21H20ClN3O3 — CID 16958092

IUPAC5-(azepan-1-yl)-2-[5-[(4-chlorophenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccc(COc3ccc(Cl)cc3)o2)oc1N1CCCCCC1
InChIInChI=1S/C21H20ClN3O3/c22-15-5-7-16(8-6-15)26-14-17-9-10-19(27-17)20-24-18(13-23)21(28-20)25-11-3-1-2-4-12-25/h5-10H,1-4,11-12,14H2
InChIKeyVJHAHPJHIMKPSM-UHFFFAOYSA-N
MW397.86 g/mol
LogP5.42
Rot. Bonds5

About 5-(azepan-1-yl)-2-[5-[(4-chlorophenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile

5-(azepan-1-yl)-2-[5-[(4-chlorophenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile (PubChem CID 16958092) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is 5-(azepan-1-yl)-2-[5-[(4-chlorophenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(azepan-1-yl)-2-[5-[(4-chlorophenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile
PubChem CID16958092
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Name5-(azepan-1-yl)-2-[5-[(4-chlorophenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccc(COc3ccc(Cl)cc3)o2)oc1N1CCCCCC1
InChIInChI=1S/C21H20ClN3O3/c22-15-5-7-16(8-6-15)26-14-17-9-10-19(27-17)20-24-18(13-23)21(28-20)25-11-3-1-2-4-12-25/h5-10H,1-4,11-12,14H2
InChIKeyVJHAHPJHIMKPSM-UHFFFAOYSA-N
XLogP5.42
TPSA75.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.86
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-(azepan-1-yl)-2-[5-[(4-chlorophenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile 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

5-(azepan-1-yl)-2-[5-[(4-bromophenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile
CID 50752787
2-[5-(naphthalen-2-yloxymethyl)furan-2-yl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile
CID 44616215
2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile
CID 44616216
2-[5-[(3-methylphenoxy)methyl]furan-2-yl]-5-pyrrolidin-1-yl-1,3-oxazole-4-carbonitrile
CID 16958106
2-[5-[(4-fluorophenoxy)methyl]furan-2-yl]-5-piperazin-1-yl-1,3-oxazole-4-carbonitrile
CID 43828382
2-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]-5-piperazin-1-yl-1,3-oxazole-4-carbonitrile
CID 43828384
5-[4-[4-cyano-2-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-1,3-oxazol-5-yl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile
CID 163347325
2-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-(3-methylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile
CID 50752779
5-(azepan-1-yl)-2-(4-chlorophenyl)-1,3-oxazole-4-carbonitrile
CID 891749
5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile
CID 42587520
2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile
CID 18822756
2-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile
CID 50752836

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-yl)-2-[5-[(4-chlorophenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-(azepan-1-yl)-2-[5-[(4-chlorophenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile (CID 16958092) is 5-(azepan-1-yl)-2-[5-[(4-chlorophenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(azepan-1-yl)-2-[5-[(4-chlorophenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-(azepan-1-yl)-2-[5-[(4-chlorophenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile is N#Cc1nc(-c2ccc(COc3ccc(Cl)cc3)o2)oc1N1CCCCCC1.
What is the InChIKey of 5-(azepan-1-yl)-2-[5-[(4-chlorophenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile?
The InChIKey is VJHAHPJHIMKPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c22-15-5-7-16(8-6-15)26-14-17-9-10-19(27-17)20-24-18(13-23)21(28-20)25-11-3-1-2-4-12-25/h5-10H,1-4,11-12,14H2.
What are the key properties of 5-(azepan-1-yl)-2-[5-[(4-chlorophenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile?
5-(azepan-1-yl)-2-[5-[(4-chlorophenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile has a molecular weight of 397.86 g/mol, XLogP of 5.42, 5 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-[5-[(4-chlorophenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 16958092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).