4-[5-[(pyridin-4-ylmethylamino)methyl]-1,2,4-oxadiazol-3-yl]benzoic acid

C16H14N4O3 — CID 56751844

IUPAC4-[5-[(pyridin-4-ylmethylamino)methyl]-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2noc(CNCc3ccncc3)n2)cc1
InChIInChI=1S/C16H14N4O3/c21-16(22)13-3-1-12(2-4-13)15-19-14(23-20-15)10-18-9-11-5-7-17-8-6-11/h1-8,18H,9-10H2,(H,21,22)
InChIKeyGXPYKUHNRGUDHN-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.12
Rot. Bonds6

About 4-[5-[(pyridin-4-ylmethylamino)methyl]-1,2,4-oxadiazol-3-yl]benzoic acid

4-[5-[(pyridin-4-ylmethylamino)methyl]-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 56751844) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is 4-[5-[(pyridin-4-ylmethylamino)methyl]-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(pyridin-4-ylmethylamino)methyl]-1,2,4-oxadiazol-3-yl]benzoic acid
PubChem CID56751844
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Name4-[5-[(pyridin-4-ylmethylamino)methyl]-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2noc(CNCc3ccncc3)n2)cc1
InChIInChI=1S/C16H14N4O3/c21-16(22)13-3-1-12(2-4-13)15-19-14(23-20-15)10-18-9-11-5-7-17-8-6-11/h1-8,18H,9-10H2,(H,21,22)
InChIKeyGXPYKUHNRGUDHN-UHFFFAOYSA-N
XLogP2.12
TPSA101.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylcarbamic acid
CID 69190964
N-hydroxy-4-[[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]benzamide
CID 46190553
4-[5-[[[(2R)-oxolan-2-yl]methylamino]methyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 56757805
N-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methanamine;bis(2,2,2-trifluoroacetic acid)
CID 75530724
4-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 54595268
1-cyclopropyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 43655500
4-[5-(2-methoxy-2-methylpropyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 103022311
tert-butyl N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]carbamate
CID 56770463
N-(2-aminophenyl)-4-[[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]benzamide
CID 118735150
3-phenyl-N-(pyridin-4-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 6472637
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]propanoic acid
CID 43466352
1-(1-methylpiperidin-4-yl)-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 69077002

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(pyridin-4-ylmethylamino)methyl]-1,2,4-oxadiazol-3-yl]benzoic acid?
The IUPAC name of 4-[5-[(pyridin-4-ylmethylamino)methyl]-1,2,4-oxadiazol-3-yl]benzoic acid (CID 56751844) is 4-[5-[(pyridin-4-ylmethylamino)methyl]-1,2,4-oxadiazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(pyridin-4-ylmethylamino)methyl]-1,2,4-oxadiazol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-[(pyridin-4-ylmethylamino)methyl]-1,2,4-oxadiazol-3-yl]benzoic acid is O=C(O)c1ccc(-c2noc(CNCc3ccncc3)n2)cc1.
What is the InChIKey of 4-[5-[(pyridin-4-ylmethylamino)methyl]-1,2,4-oxadiazol-3-yl]benzoic acid?
The InChIKey is GXPYKUHNRGUDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3/c21-16(22)13-3-1-12(2-4-13)15-19-14(23-20-15)10-18-9-11-5-7-17-8-6-11/h1-8,18H,9-10H2,(H,21,22).
What are the key properties of 4-[5-[(pyridin-4-ylmethylamino)methyl]-1,2,4-oxadiazol-3-yl]benzoic acid?
4-[5-[(pyridin-4-ylmethylamino)methyl]-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 310.31 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(pyridin-4-ylmethylamino)methyl]-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 56751844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).