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

C16H16ClN3O — CID 891749

IUPAC5-(azepan-1-yl)-2-(4-chlorophenyl)-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccc(Cl)cc2)oc1N1CCCCCC1
InChIInChI=1S/C16H16ClN3O/c17-13-7-5-12(6-8-13)15-19-14(11-18)16(21-15)20-9-3-1-2-4-10-20/h5-8H,1-4,9-10H2
InChIKeyUOTXZJMLDWKBAC-UHFFFAOYSA-N
MW301.78 g/mol
LogP4.25
Rot. Bonds2

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

5-(azepan-1-yl)-2-(4-chlorophenyl)-1,3-oxazole-4-carbonitrile (PubChem CID 891749) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is 5-(azepan-1-yl)-2-(4-chlorophenyl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(azepan-1-yl)-2-(4-chlorophenyl)-1,3-oxazole-4-carbonitrile
PubChem CID891749
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC Name5-(azepan-1-yl)-2-(4-chlorophenyl)-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccc(Cl)cc2)oc1N1CCCCCC1
InChIInChI=1S/C16H16ClN3O/c17-13-7-5-12(6-8-13)15-19-14(11-18)16(21-15)20-9-3-1-2-4-10-20/h5-8H,1-4,9-10H2
InChIKeyUOTXZJMLDWKBAC-UHFFFAOYSA-N
XLogP4.25
TPSA53.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluorophenyl)-5-pyrrolidin-1-yl-1,3-oxazole-4-carbonitrile
CID 661055
5-(azepan-1-yl)-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 949795
2-(4-chlorophenyl)-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile
CID 935733
2-(4-chlorophenyl)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-oxazole-4-carbonitrile
CID 949736
2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile
CID 18822756
2-(4-chlorophenyl)-5-[4-(furan-2-carbonyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 6462696
5-(azepan-1-yl)-2-[5-[(4-chlorophenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile
CID 16958092
2-(2-fluorophenyl)-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile
CID 940212
2-(4-chlorophenyl)-5-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]-1,3-oxazole-4-carbonitrile
CID 172898318
2-(3-chlorophenyl)-5-morpholin-4-yl-1,3-oxazole-4-carbonitrile
CID 18822676
5-(4-benzylpiperazin-1-yl)-2-[4-[(4-chlorophenyl)methoxy]phenyl]-1,3-oxazole-4-carbonitrile
CID 3585123
2-(4-methoxyphenyl)-5-(4-methyl-1,4-diazepan-4-ium-1-yl)-1,3-oxazole-4-carbonitrile
CID 52904645

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-yl)-2-(4-chlorophenyl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-(azepan-1-yl)-2-(4-chlorophenyl)-1,3-oxazole-4-carbonitrile (CID 891749) is 5-(azepan-1-yl)-2-(4-chlorophenyl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(azepan-1-yl)-2-(4-chlorophenyl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-(azepan-1-yl)-2-(4-chlorophenyl)-1,3-oxazole-4-carbonitrile is N#Cc1nc(-c2ccc(Cl)cc2)oc1N1CCCCCC1.
What is the InChIKey of 5-(azepan-1-yl)-2-(4-chlorophenyl)-1,3-oxazole-4-carbonitrile?
The InChIKey is UOTXZJMLDWKBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O/c17-13-7-5-12(6-8-13)15-19-14(11-18)16(21-15)20-9-3-1-2-4-10-20/h5-8H,1-4,9-10H2.
What are the key properties of 5-(azepan-1-yl)-2-(4-chlorophenyl)-1,3-oxazole-4-carbonitrile?
5-(azepan-1-yl)-2-(4-chlorophenyl)-1,3-oxazole-4-carbonitrile has a molecular weight of 301.78 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-yl)-2-(4-chlorophenyl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 891749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).