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

C21H20N4O4 — CID 55539950

IUPAC(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1ccc(-c2cc(C(=O)OCc3nc(C(C)C)no3)c3c(C)noc3n2)cc1
InChIInChI=1S/C21H20N4O4/c1-11(2)19-23-17(28-25-19)10-27-21(26)15-9-16(14-7-5-12(3)6-8-14)22-20-18(15)13(4)24-29-20/h5-9,11H,10H2,1-4H3
InChIKeyMVVATLZXJDVFSM-UHFFFAOYSA-N
MW392.42 g/mol
LogP4.37
Rot. Bonds5

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

(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 55539950) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
PubChem CID55539950
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1ccc(-c2cc(C(=O)OCc3nc(C(C)C)no3)c3c(C)noc3n2)cc1
InChIInChI=1S/C21H20N4O4/c1-11(2)19-23-17(28-25-19)10-27-21(26)15-9-16(14-7-5-12(3)6-8-14)22-20-18(15)13(4)24-29-20/h5-9,11H,10H2,1-4H3
InChIKeyMVVATLZXJDVFSM-UHFFFAOYSA-N
XLogP4.37
TPSA104.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(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
(3-ethyl-1,2,4-oxadiazol-5-yl)methyl 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55539659
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-methylbenzoyl)benzoate
CID 46528753
ethyl 6-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 2346898
[2-[di(propan-2-yl)amino]-2-oxoethyl] 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46681871
(2-oxo-2-propan-2-yloxyethyl) 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 35733259
[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
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46694933
2-hydroxyethyl 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 71943087
N-[(2R)-1-amino-1-oxopropan-2-yl]-3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 95584725
propyl 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46542963
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-hydroxybenzoate
CID 55539427

Frequently Asked Questions

What is the IUPAC name of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (CID 55539950) is (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is Cc1ccc(-c2cc(C(=O)OCc3nc(C(C)C)no3)c3c(C)noc3n2)cc1.
What is the InChIKey of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is MVVATLZXJDVFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-11(2)19-23-17(28-25-19)10-27-21(26)15-9-16(14-7-5-12(3)6-8-14)22-20-18(15)13(4)24-29-20/h5-9,11H,10H2,1-4H3.
What are the key properties of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 392.42 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 55539950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).