5-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3H-1,3-benzoxazol-2-one

C22H16N4O3 — CID 178155184

IUPAC5-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3H-1,3-benzoxazol-2-one
SMILESCc1cc(-c2cccc(-c3noc(Cc4ccc5oc(=O)[nH]c5c4)n3)c2)ccn1
InChIInChI=1S/C22H16N4O3/c1-13-9-16(7-8-23-13)15-3-2-4-17(12-15)21-25-20(29-26-21)11-14-5-6-19-18(10-14)24-22(27)28-19/h2-10,12H,11H2,1H3,(H,24,27)
InChIKeyPXBQGPSBXWFFSS-UHFFFAOYSA-N
MW384.40 g/mol
LogP4.13
Rot. Bonds4

About 5-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3H-1,3-benzoxazol-2-one

5-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3H-1,3-benzoxazol-2-one (PubChem CID 178155184) has the molecular formula C22H16N4O3 and a molecular weight of 384.40 g/mol. Its IUPAC name is 5-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3H-1,3-benzoxazol-2-one
PubChem CID178155184
Molecular FormulaC22H16N4O3
Molecular Weight384.40 g/mol
Exact Mass384.12
IUPAC Name5-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3H-1,3-benzoxazol-2-one
SMILESCc1cc(-c2cccc(-c3noc(Cc4ccc5oc(=O)[nH]c5c4)n3)c2)ccn1
InChIInChI=1S/C22H16N4O3/c1-13-9-16(7-8-23-13)15-3-2-4-17(12-15)21-25-20(29-26-21)11-14-5-6-19-18(10-14)24-22(27)28-19/h2-10,12H,11H2,1H3,(H,24,27)
InChIKeyPXBQGPSBXWFFSS-UHFFFAOYSA-N
XLogP4.13
TPSA97.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3H-1,3-benzoxazol-2-one with MolForge

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Launch Full Analysis

Related Compounds

4-fluoro-5-[[3-(2-methoxy-4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-3H-1,3-benzoxazol-2-one
CID 178155172
5-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)-3H-1,3-benzoxazol-2-one
CID 44545185
3-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]aniline
CID 62387381
3-[2-oxo-5-[[3-(3-pyridin-3-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzoxazol-3-yl]piperidine-2,6-dione
CID 178155064
5-[(4-methylphenyl)methyl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 895193
3-(4-methylphenyl)-5-[(4-phenylphenyl)methyl]-1,2,4-oxadiazole
CID 8895143
2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-oxo-3H-1,3-benzoxazol-5-yl)acetamide
CID 110607909
5-[3-(methylamino)phenyl]-3H-1,3-benzoxazol-2-one
CID 116962404
5-pyridin-4-yl-3H-1,3-benzoxazol-2-one
CID 12851329
5-[(4-bromophenyl)methyl]-3-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-oxadiazole
CID 53138479
3-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-methylpyrimidin-4-one
CID 95921539
6-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methyl-1H-benzimidazol-2-one
CID 50806792

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3H-1,3-benzoxazol-2-one (CID 178155184) is 5-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3H-1,3-benzoxazol-2-one is Cc1cc(-c2cccc(-c3noc(Cc4ccc5oc(=O)[nH]c5c4)n3)c2)ccn1.
What is the InChIKey of 5-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is PXBQGPSBXWFFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O3/c1-13-9-16(7-8-23-13)15-3-2-4-17(12-15)21-25-20(29-26-21)11-14-5-6-19-18(10-14)24-22(27)28-19/h2-10,12H,11H2,1H3,(H,24,27).
What are the key properties of 5-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3H-1,3-benzoxazol-2-one?
5-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 384.40 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 178155184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).