3-methyl-6-(4-methylphenyl)-N-[(2-nitrophenyl)methyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

C22H18N4O4 — CID 55798563

IUPAC3-methyl-6-(4-methylphenyl)-N-[(2-nitrophenyl)methyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NCc3ccccc3[N+](=O)[O-])c3c(C)noc3n2)cc1
InChIInChI=1S/C22H18N4O4/c1-13-7-9-15(10-8-13)18-11-17(20-14(2)25-30-22(20)24-18)21(27)23-12-16-5-3-4-6-19(16)26(28)29/h3-11H,12H2,1-2H3,(H,23,27)
InChIKeySJSLQXDIEDAQKG-UHFFFAOYSA-N
MW402.41 g/mol
LogP4.34
Rot. Bonds5

About 3-methyl-6-(4-methylphenyl)-N-[(2-nitrophenyl)methyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

3-methyl-6-(4-methylphenyl)-N-[(2-nitrophenyl)methyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 55798563) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is 3-methyl-6-(4-methylphenyl)-N-[(2-nitrophenyl)methyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound Name3-methyl-6-(4-methylphenyl)-N-[(2-nitrophenyl)methyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
PubChem CID55798563
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC Name3-methyl-6-(4-methylphenyl)-N-[(2-nitrophenyl)methyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NCc3ccccc3[N+](=O)[O-])c3c(C)noc3n2)cc1
InChIInChI=1S/C22H18N4O4/c1-13-7-9-15(10-8-13)18-11-17(20-14(2)25-30-22(20)24-18)21(27)23-12-16-5-3-4-6-19(16)26(28)29/h3-11H,12H2,1-2H3,(H,23,27)
InChIKeySJSLQXDIEDAQKG-UHFFFAOYSA-N
XLogP4.34
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1,2-benzoxazol-3-ylmethyl)-3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 139011927
N-(2-hydroxyethyl)-3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 110883739
methyl 2-[[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]acetate
CID 60621435
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46695125
N-(2-acetylphenyl)-3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 24604979
N-[(2S)-2-(dimethylamino)propyl]-3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 97185405
N-[[4-(dimethylamino)phenyl]methyl]-6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 35830253
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46681787
N-[[2-(methoxymethyl)phenyl]methyl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 32605719
N-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-nitrobenzamide
CID 4297901
3-methyl-N-(oxan-4-yl)-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 71939341
N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 24607315

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(4-methylphenyl)-N-[(2-nitrophenyl)methyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
The IUPAC name of 3-methyl-6-(4-methylphenyl)-N-[(2-nitrophenyl)methyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide (CID 55798563) is 3-methyl-6-(4-methylphenyl)-N-[(2-nitrophenyl)methyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide.
What is the SMILES notation for 3-methyl-6-(4-methylphenyl)-N-[(2-nitrophenyl)methyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
The canonical SMILES for 3-methyl-6-(4-methylphenyl)-N-[(2-nitrophenyl)methyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide is Cc1ccc(-c2cc(C(=O)NCc3ccccc3[N+](=O)[O-])c3c(C)noc3n2)cc1.
What is the InChIKey of 3-methyl-6-(4-methylphenyl)-N-[(2-nitrophenyl)methyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
The InChIKey is SJSLQXDIEDAQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4/c1-13-7-9-15(10-8-13)18-11-17(20-14(2)25-30-22(20)24-18)21(27)23-12-16-5-3-4-6-19(16)26(28)29/h3-11H,12H2,1-2H3,(H,23,27).
What are the key properties of 3-methyl-6-(4-methylphenyl)-N-[(2-nitrophenyl)methyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
3-methyl-6-(4-methylphenyl)-N-[(2-nitrophenyl)methyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 402.41 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(4-methylphenyl)-N-[(2-nitrophenyl)methyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 55798563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).