2-[[3-[4-[[6-(methylcarbamoyl)-2-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid

C19H16N4O5 — CID 170637181

IUPAC2-[[3-[4-[[6-(methylcarbamoyl)-2-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
SMILESC=C(Cc1nc(-c2ccc(Oc3cccc(C(=O)NC)n3)cc2)no1)C(=O)O
InChIInChI=1S/C19H16N4O5/c1-11(19(25)26)10-16-22-17(23-28-16)12-6-8-13(9-7-12)27-15-5-3-4-14(21-15)18(24)20-2/h3-9H,1,10H2,2H3,(H,20,24)(H,25,26)
InChIKeyCYCUMAFAXQFVMS-UHFFFAOYSA-N
MW380.36 g/mol
LogP2.47
Rot. Bonds7

About 2-[[3-[4-[[6-(methylcarbamoyl)-2-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid

2-[[3-[4-[[6-(methylcarbamoyl)-2-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid (PubChem CID 170637181) has the molecular formula C19H16N4O5 and a molecular weight of 380.36 g/mol. Its IUPAC name is 2-[[3-[4-[[6-(methylcarbamoyl)-2-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[3-[4-[[6-(methylcarbamoyl)-2-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
PubChem CID170637181
Molecular FormulaC19H16N4O5
Molecular Weight380.36 g/mol
Exact Mass380.11
IUPAC Name2-[[3-[4-[[6-(methylcarbamoyl)-2-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
SMILESC=C(Cc1nc(-c2ccc(Oc3cccc(C(=O)NC)n3)cc2)no1)C(=O)O
InChIInChI=1S/C19H16N4O5/c1-11(19(25)26)10-16-22-17(23-28-16)12-6-8-13(9-7-12)27-15-5-3-4-14(21-15)18(24)20-2/h3-9H,1,10H2,2H3,(H,20,24)(H,25,26)
InChIKeyCYCUMAFAXQFVMS-UHFFFAOYSA-N
XLogP2.47
TPSA127.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[3-[4-[(5-chloro-3-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
CID 170637038
6-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 170637109
N-methyl-4-[4-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyridine-2-carboxamide
CID 142752190
N-[[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenylacetamide
CID 53103239
N-[[3-[4-(4-methylphenoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-2-phenylacetamide
CID 53103259
4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N-methylbenzamide
CID 25219267
6-(4-aminophenoxy)-N-[2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]ethyl]pyridine-2-carboxamide
CID 71558584
N-[2-[[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]acetyl]amino]ethyl]benzamide
CID 110630603
1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylurea
CID 8895828
2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-phenylacetamide
CID 6625938
4-[3-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]phenoxy]-N-methylpyridine-2-carboxamide
CID 138549857
N-methyl-4-[5-[4-(methylamino)butyl]-1,2,4-oxadiazol-3-yl]benzamide
CID 154660937

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-[[6-(methylcarbamoyl)-2-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[3-[4-[[6-(methylcarbamoyl)-2-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid (CID 170637181) is 2-[[3-[4-[[6-(methylcarbamoyl)-2-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[3-[4-[[6-(methylcarbamoyl)-2-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[3-[4-[[6-(methylcarbamoyl)-2-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid is C=C(Cc1nc(-c2ccc(Oc3cccc(C(=O)NC)n3)cc2)no1)C(=O)O.
What is the InChIKey of 2-[[3-[4-[[6-(methylcarbamoyl)-2-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
The InChIKey is CYCUMAFAXQFVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O5/c1-11(19(25)26)10-16-22-17(23-28-16)12-6-8-13(9-7-12)27-15-5-3-4-14(21-15)18(24)20-2/h3-9H,1,10H2,2H3,(H,20,24)(H,25,26).
What are the key properties of 2-[[3-[4-[[6-(methylcarbamoyl)-2-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
2-[[3-[4-[[6-(methylcarbamoyl)-2-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid has a molecular weight of 380.36 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-[[6-(methylcarbamoyl)-2-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid is sourced from PubChem (CID 170637181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).