3-[4-[(2-methyl-4-oxopyran-3-yl)oxymethyl]phenyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide

C22H18N4O5 — CID 39047110

IUPAC3-[4-[(2-methyl-4-oxopyran-3-yl)oxymethyl]phenyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCc1occc(=O)c1OCc1ccc(-c2noc(C(=O)NCc3cccnc3)n2)cc1
InChIInChI=1S/C22H18N4O5/c1-14-19(18(27)8-10-29-14)30-13-15-4-6-17(7-5-15)20-25-22(31-26-20)21(28)24-12-16-3-2-9-23-11-16/h2-11H,12-13H2,1H3,(H,24,28)
InChIKeyAEDKIFBLVKJVHY-UHFFFAOYSA-N
MW418.41 g/mol
LogP2.90
Rot. Bonds7

About 3-[4-[(2-methyl-4-oxopyran-3-yl)oxymethyl]phenyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide

3-[4-[(2-methyl-4-oxopyran-3-yl)oxymethyl]phenyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 39047110) has the molecular formula C22H18N4O5 and a molecular weight of 418.41 g/mol. Its IUPAC name is 3-[4-[(2-methyl-4-oxopyran-3-yl)oxymethyl]phenyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[4-[(2-methyl-4-oxopyran-3-yl)oxymethyl]phenyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID39047110
Molecular FormulaC22H18N4O5
Molecular Weight418.41 g/mol
Exact Mass418.13
IUPAC Name3-[4-[(2-methyl-4-oxopyran-3-yl)oxymethyl]phenyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCc1occc(=O)c1OCc1ccc(-c2noc(C(=O)NCc3cccnc3)n2)cc1
InChIInChI=1S/C22H18N4O5/c1-14-19(18(27)8-10-29-14)30-13-15-4-6-17(7-5-15)20-25-22(31-26-20)21(28)24-12-16-3-2-9-23-11-16/h2-11H,12-13H2,1H3,(H,24,28)
InChIKeyAEDKIFBLVKJVHY-UHFFFAOYSA-N
XLogP2.90
TPSA120.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(pyridin-3-ylmethyl)-3-(4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 50827823
3-[2-(azepan-1-yl)-4-pyridinyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 53175290
N-[(3-methoxyphenyl)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole-5-carboxamide
CID 22521077
3-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 53010140
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 667378
N-[(4-methoxyphenyl)methyl]-3-pyrazin-2-yl-1,2,4-oxadiazole-5-carboxamide
CID 45369782
3-(1H-indol-3-yl)-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 135653937
2-methyl-3-phenylmethoxypyran-4-one
CID 1490119
N-[2-(4-methoxyphenyl)ethyl]-3-pyridin-3-yl-1,2,4-oxadiazole-5-carboxamide
CID 42581201
N-[2-(furan-2-carbonylamino)ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17084222
3-phenyl-N-(pyridin-4-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 6472637
5-[(2,6-dimethylphenoxy)methyl]-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide
CID 25275496

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-methyl-4-oxopyran-3-yl)oxymethyl]phenyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[4-[(2-methyl-4-oxopyran-3-yl)oxymethyl]phenyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide (CID 39047110) is 3-[4-[(2-methyl-4-oxopyran-3-yl)oxymethyl]phenyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[4-[(2-methyl-4-oxopyran-3-yl)oxymethyl]phenyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[4-[(2-methyl-4-oxopyran-3-yl)oxymethyl]phenyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide is Cc1occc(=O)c1OCc1ccc(-c2noc(C(=O)NCc3cccnc3)n2)cc1.
What is the InChIKey of 3-[4-[(2-methyl-4-oxopyran-3-yl)oxymethyl]phenyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is AEDKIFBLVKJVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O5/c1-14-19(18(27)8-10-29-14)30-13-15-4-6-17(7-5-15)20-25-22(31-26-20)21(28)24-12-16-3-2-9-23-11-16/h2-11H,12-13H2,1H3,(H,24,28).
What are the key properties of 3-[4-[(2-methyl-4-oxopyran-3-yl)oxymethyl]phenyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide?
3-[4-[(2-methyl-4-oxopyran-3-yl)oxymethyl]phenyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 418.41 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-methyl-4-oxopyran-3-yl)oxymethyl]phenyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 39047110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).