3-[2-(azepan-1-yl)-4-pyridinyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide

C20H22N6O2 — CID 53175290

IUPAC3-[2-(azepan-1-yl)-4-pyridinyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCc1cccnc1)c1nc(-c2ccnc(N3CCCCCC3)c2)no1
InChIInChI=1S/C20H22N6O2/c27-19(23-14-15-6-5-8-21-13-15)20-24-18(25-28-20)16-7-9-22-17(12-16)26-10-3-1-2-4-11-26/h5-9,12-13H,1-4,10-11,14H2,(H,23,27)
InChIKeyZRGVRGACOVXJJF-UHFFFAOYSA-N
MW378.44 g/mol
LogP2.84
Rot. Bonds5

About 3-[2-(azepan-1-yl)-4-pyridinyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide

3-[2-(azepan-1-yl)-4-pyridinyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 53175290) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)-4-pyridinyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)-4-pyridinyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID53175290
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name3-[2-(azepan-1-yl)-4-pyridinyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCc1cccnc1)c1nc(-c2ccnc(N3CCCCCC3)c2)no1
InChIInChI=1S/C20H22N6O2/c27-19(23-14-15-6-5-8-21-13-15)20-24-18(25-28-20)16-7-9-22-17(12-16)26-10-3-1-2-4-11-26/h5-9,12-13H,1-4,10-11,14H2,(H,23,27)
InChIKeyZRGVRGACOVXJJF-UHFFFAOYSA-N
XLogP2.84
TPSA97.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[2-(azepan-1-yl)-4-pyridinyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide with MolForge

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Related Compounds

N-(pyridin-3-ylmethyl)-3-(4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 50827823
N-(2-methoxyethyl)-3-(2-piperidin-1-yl-4-pyridinyl)-1,2,4-oxadiazole-5-carboxamide
CID 53175171
N-[(5-methylfuran-2-yl)methyl]-3-(2-piperidin-1-yl-4-pyridinyl)-1,2,4-oxadiazole-5-carboxamide
CID 53175176
3-[2-(azepan-1-yl)-4-pyridinyl]-N-[(5-methylfuran-2-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 53175304
3-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 53010140
3-[2-(azepan-1-yl)-4-pyridinyl]-N-cyclohexyl-1,2,4-oxadiazole-5-carboxamide
CID 53175294
N-cycloheptyl-3-(2-piperidin-1-yl-4-pyridinyl)-1,2,4-oxadiazole-5-carboxamide
CID 53175164
N-[(3,5-difluorophenyl)methyl]-3-[2-(4-methylpiperidin-1-yl)-4-pyridinyl]-1,2,4-oxadiazole-5-carboxamide
CID 53175267
[3-(2-piperidin-1-yl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]-pyrrolidin-1-ylmethanone
CID 53175202
N-[(1R)-1-phenylethyl]-3-(2-piperidin-1-yl-4-pyridinyl)-1,2,4-oxadiazole-5-carboxamide
CID 95103431
N-[(2-methylphenyl)methyl]-3-(2-morpholin-4-yl-4-pyridinyl)-1,2,4-oxadiazole-5-carboxamide
CID 53175231
3-[4-(azepan-1-yl)phenyl]-N-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 50828022

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-1-yl)-4-pyridinyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[2-(azepan-1-yl)-4-pyridinyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide (CID 53175290) is 3-[2-(azepan-1-yl)-4-pyridinyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[2-(azepan-1-yl)-4-pyridinyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[2-(azepan-1-yl)-4-pyridinyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide is O=C(NCc1cccnc1)c1nc(-c2ccnc(N3CCCCCC3)c2)no1.
What is the InChIKey of 3-[2-(azepan-1-yl)-4-pyridinyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is ZRGVRGACOVXJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2/c27-19(23-14-15-6-5-8-21-13-15)20-24-18(25-28-20)16-7-9-22-17(12-16)26-10-3-1-2-4-11-26/h5-9,12-13H,1-4,10-11,14H2,(H,23,27).
What are the key properties of 3-[2-(azepan-1-yl)-4-pyridinyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide?
3-[2-(azepan-1-yl)-4-pyridinyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 378.44 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azepan-1-yl)-4-pyridinyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 53175290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).