[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

C23H15ClN4O4 — CID 55484970

IUPAC[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1noc2nc(-c3ccccc3)cc(C(=O)OCc3nnc(-c4ccc(Cl)cc4)o3)c12
InChIInChI=1S/C23H15ClN4O4/c1-13-20-17(11-18(25-22(20)32-28-13)14-5-3-2-4-6-14)23(29)30-12-19-26-27-21(31-19)15-7-9-16(24)10-8-15/h2-11H,12H2,1H3
InChIKeySWCSQGCDUOOWCS-UHFFFAOYSA-N
MW446.85 g/mol
LogP5.26
Rot. Bonds5

About [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 55484970) has the molecular formula C23H15ClN4O4 and a molecular weight of 446.85 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
PubChem CID55484970
Molecular FormulaC23H15ClN4O4
Molecular Weight446.85 g/mol
Exact Mass446.08
IUPAC Name[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1noc2nc(-c3ccccc3)cc(C(=O)OCc3nnc(-c4ccc(Cl)cc4)o3)c12
InChIInChI=1S/C23H15ClN4O4/c1-13-20-17(11-18(25-22(20)32-28-13)14-5-3-2-4-6-14)23(29)30-12-19-26-27-21(31-19)15-7-9-16(24)10-8-15/h2-11H,12H2,1H3
InChIKeySWCSQGCDUOOWCS-UHFFFAOYSA-N
XLogP5.26
TPSA104.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.85
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(3-ethyl-1,2,4-oxadiazol-5-yl)methyl 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55539659
methyl 6-(4-chlorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 9120689
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dimethylbenzoate
CID 7968212
2-hydroxyethyl 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 71943087
propyl 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46542963
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-methylbenzoyl)benzoate
CID 2109285
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 2647320
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 35834578
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 16527478
[2-(2,5-difluorophenyl)-2-oxoethyl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55485322
[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 16581893
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfanylbenzoate
CID 8891104

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (CID 55484970) is [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is Cc1noc2nc(-c3ccccc3)cc(C(=O)OCc3nnc(-c4ccc(Cl)cc4)o3)c12.
What is the InChIKey of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is SWCSQGCDUOOWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN4O4/c1-13-20-17(11-18(25-22(20)32-28-13)14-5-3-2-4-6-14)23(29)30-12-19-26-27-21(31-19)15-7-9-16(24)10-8-15/h2-11H,12H2,1H3.
What are the key properties of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 446.85 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 55484970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).