6-[5-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl]pyridine-3-carbonitrile

C18H16N4O3 — CID 97101760

IUPAC6-[5-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl]pyridine-3-carbonitrile
SMILESCOc1ccc([C@H](C)c2nc(-c3ccc(C#N)cn3)no2)cc1OC
InChIInChI=1S/C18H16N4O3/c1-11(13-5-7-15(23-2)16(8-13)24-3)18-21-17(22-25-18)14-6-4-12(9-19)10-20-14/h4-8,10-11H,1-3H3/t11-/m0/s1
InChIKeyMQYADHYMXWXFBA-NSHDSACASA-N
MW336.35 g/mol
LogP3.17
Rot. Bonds5

About 6-[5-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl]pyridine-3-carbonitrile

6-[5-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl]pyridine-3-carbonitrile (PubChem CID 97101760) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is 6-[5-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[5-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl]pyridine-3-carbonitrile
PubChem CID97101760
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name6-[5-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl]pyridine-3-carbonitrile
SMILESCOc1ccc([C@H](C)c2nc(-c3ccc(C#N)cn3)no2)cc1OC
InChIInChI=1S/C18H16N4O3/c1-11(13-5-7-15(23-2)16(8-13)24-3)18-21-17(22-25-18)14-6-4-12(9-19)10-20-14/h4-8,10-11H,1-3H3/t11-/m0/s1
InChIKeyMQYADHYMXWXFBA-NSHDSACASA-N
XLogP3.17
TPSA94.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[5-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl]pyridine-3-carbonitrile with MolForge

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Related Compounds

6-[5-(3-methoxy-5-pyridin-3-ylphenyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carbonitrile
CID 142165413
6-[5-[2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)ethyl]-1,2,4-oxadiazol-3-yl]pyridine-3-carbonitrile
CID 119042977
ethane;4-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzonitrile
CID 143144080
6-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]pyridine-3-carbonitrile
CID 106527255
5-[1-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 11097745
3-(3,4-dimethoxyphenyl)-5-[(1S)-1-(4-methoxyphenoxy)ethyl]-1,2,4-oxadiazole
CID 2203125
(1R)-1-[3-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 104901771
N-[1-[3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclopropanamine
CID 71062676
3-methoxy-4-[2-oxo-2-(4-propan-2-ylphenyl)ethoxy]benzonitrile
CID 7757521
4-[3-(5-chloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-methylbenzonitrile
CID 106526186
(1S,2S)-1-[3-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 104900276
N-[1-(3,4-dimethoxyphenyl)ethyl]-6-pyrimidin-5-ylpyridine-3-carboxamide
CID 71835794

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[5-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl]pyridine-3-carbonitrile (CID 97101760) is 6-[5-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[5-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[5-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl]pyridine-3-carbonitrile is COc1ccc([C@H](C)c2nc(-c3ccc(C#N)cn3)no2)cc1OC.
What is the InChIKey of 6-[5-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl]pyridine-3-carbonitrile?
The InChIKey is MQYADHYMXWXFBA-NSHDSACASA-N. The full InChI is InChI=1S/C18H16N4O3/c1-11(13-5-7-15(23-2)16(8-13)24-3)18-21-17(22-25-18)14-6-4-12(9-19)10-20-14/h4-8,10-11H,1-3H3/t11-/m0/s1.
What are the key properties of 6-[5-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl]pyridine-3-carbonitrile?
6-[5-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl]pyridine-3-carbonitrile has a molecular weight of 336.35 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 97101760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).