4-[[2-(oxan-4-ylamino)-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxylic acid

C18H17N3O5 — CID 142780773

IUPAC4-[[2-(oxan-4-ylamino)-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(Oc2ccc3nc(NC4CCOCC4)oc3c2)ccn1
InChIInChI=1S/C18H17N3O5/c22-17(23)15-9-13(3-6-19-15)25-12-1-2-14-16(10-12)26-18(21-14)20-11-4-7-24-8-5-11/h1-3,6,9-11H,4-5,7-8H2,(H,20,21)(H,22,23)
InChIKeyLANGXQFYVRWRIN-UHFFFAOYSA-N
MW355.35 g/mol
LogP3.30
Rot. Bonds5

About 4-[[2-(oxan-4-ylamino)-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxylic acid

4-[[2-(oxan-4-ylamino)-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxylic acid (PubChem CID 142780773) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is 4-[[2-(oxan-4-ylamino)-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(oxan-4-ylamino)-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxylic acid
PubChem CID142780773
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name4-[[2-(oxan-4-ylamino)-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(Oc2ccc3nc(NC4CCOCC4)oc3c2)ccn1
InChIInChI=1S/C18H17N3O5/c22-17(23)15-9-13(3-6-19-15)25-12-1-2-14-16(10-12)26-18(21-14)20-11-4-7-24-8-5-11/h1-3,6,9-11H,4-5,7-8H2,(H,20,21)(H,22,23)
InChIKeyLANGXQFYVRWRIN-UHFFFAOYSA-N
XLogP3.30
TPSA106.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(oxan-4-ylamino)-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxylic acid?
The IUPAC name of 4-[[2-(oxan-4-ylamino)-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxylic acid (CID 142780773) is 4-[[2-(oxan-4-ylamino)-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[[2-(oxan-4-ylamino)-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[[2-(oxan-4-ylamino)-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxylic acid is O=C(O)c1cc(Oc2ccc3nc(NC4CCOCC4)oc3c2)ccn1.
What is the InChIKey of 4-[[2-(oxan-4-ylamino)-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxylic acid?
The InChIKey is LANGXQFYVRWRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5/c22-17(23)15-9-13(3-6-19-15)25-12-1-2-14-16(10-12)26-18(21-14)20-11-4-7-24-8-5-11/h1-3,6,9-11H,4-5,7-8H2,(H,20,21)(H,22,23).
What are the key properties of 4-[[2-(oxan-4-ylamino)-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxylic acid?
4-[[2-(oxan-4-ylamino)-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxylic acid has a molecular weight of 355.35 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(oxan-4-ylamino)-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxylic acid is sourced from PubChem (CID 142780773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).