3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile

C18H15N5O — CID 28871798

IUPAC3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESCc1ncc2c(c1-c1noc(-c3cccc(C#N)c3)n1)CCNC2
InChIInChI=1S/C18H15N5O/c1-11-16(15-5-6-20-9-14(15)10-21-11)17-22-18(24-23-17)13-4-2-3-12(7-13)8-19/h2-4,7,10,20H,5-6,9H2,1H3
InChIKeyJADFSDMKFOEBMA-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.62
Rot. Bonds2

About 3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile

3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile (PubChem CID 28871798) has the molecular formula C18H15N5O and a molecular weight of 317.35 g/mol. Its IUPAC name is 3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
PubChem CID28871798
Molecular FormulaC18H15N5O
Molecular Weight317.35 g/mol
Exact Mass317.13
IUPAC Name3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESCc1ncc2c(c1-c1noc(-c3cccc(C#N)c3)n1)CCNC2
InChIInChI=1S/C18H15N5O/c1-11-16(15-5-6-20-9-14(15)10-21-11)17-22-18(24-23-17)13-4-2-3-12(7-13)8-19/h2-4,7,10,20H,5-6,9H2,1H3
InChIKeyJADFSDMKFOEBMA-UHFFFAOYSA-N
XLogP2.62
TPSA87.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-[3-(1,2,4-triazol-4-yl)phenyl]-1,2,4-oxadiazole
CID 28956775
3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(1H-pyrrol-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 166597832
5-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;hydrochloride
CID 166597891
5-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;hydrochloride
CID 166597758
5-(3,5-dimethylfuran-2-yl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;hydrochloride
CID 166597894
3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(3-methylthiophen-2-yl)-1,2,4-oxadiazole
CID 56852090
5-(6-methyl-3-pyridinyl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
CID 154888025
3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(2-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole;hydrochloride
CID 166597730
4-chloro-2-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 135860454
5-[1-(6-methyl-2-pyridinyl)imidazol-4-yl]-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;hydrochloride
CID 166597729
5-(2-methyl-3H-benzimidazol-5-yl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;bis(2,2,2-trifluoroacetic acid)
CID 154924342
3-[3-(1-methylimidazol-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 104677191

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The IUPAC name of 3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile (CID 28871798) is 3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile.
What is the SMILES notation for 3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The canonical SMILES for 3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile is Cc1ncc2c(c1-c1noc(-c3cccc(C#N)c3)n1)CCNC2.
What is the InChIKey of 3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The InChIKey is JADFSDMKFOEBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O/c1-11-16(15-5-6-20-9-14(15)10-21-11)17-22-18(24-23-17)13-4-2-3-12(7-13)8-19/h2-4,7,10,20H,5-6,9H2,1H3.
What are the key properties of 3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile has a molecular weight of 317.35 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile is sourced from PubChem (CID 28871798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).