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

C22H18N4O4 — CID 135564058

IUPACN-benzyl-3,4-dimethyl-6-(4-nitrophenyl)-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide
SMILESCc1noc2nc(-c3ccc([N+](=O)[O-])cc3)c(C(=O)NCc3ccccc3)c(C)c12
InChIInChI=1S/C22H18N4O4/c1-13-18-14(2)25-30-22(18)24-20(16-8-10-17(11-9-16)26(28)29)19(13)21(27)23-12-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,23,27)
InChIKeyCWPLZKLYMDWXQP-UHFFFAOYSA-N
MW402.41 g/mol
LogP4.34
Rot. Bonds5

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

N-benzyl-3,4-dimethyl-6-(4-nitrophenyl)-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide (PubChem CID 135564058) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is N-benzyl-3,4-dimethyl-6-(4-nitrophenyl)-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-3,4-dimethyl-6-(4-nitrophenyl)-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide
PubChem CID135564058
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC NameN-benzyl-3,4-dimethyl-6-(4-nitrophenyl)-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide
SMILESCc1noc2nc(-c3ccc([N+](=O)[O-])cc3)c(C(=O)NCc3ccccc3)c(C)c12
InChIInChI=1S/C22H18N4O4/c1-13-18-14(2)25-30-22(18)24-20(16-8-10-17(11-9-16)26(28)29)19(13)21(27)23-12-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,23,27)
InChIKeyCWPLZKLYMDWXQP-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-benzyl-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 50805807
N-benzyl-5-ethyl-3-methyl-1,2-oxazole-4-carboxamide
CID 112760258
methyl 3-(benzylamino)-5-(4-nitrophenyl)-1,2-oxazole-4-carboxylate
CID 134954109
3-methyl-6-(4-methylphenyl)-N-[(2-nitrophenyl)methyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 55798563
N-benzyl-5-methyl-4-(4-nitrophenyl)pyrimidin-2-amine
CID 172560950
N-benzyl-3,5-dinitro(11C)benzamide
CID 71606848
N-benzyl-3,5-dinitrobenzamide
CID 4296325
N-benzyl-3-nitro(11C)benzamide
CID 71606846
but-2-enedioic acid;N-[2-(dimethylamino)ethyl]-4-methyl-6-(4-nitrophenyl)-2-phenylpyrimidine-5-carboxamide
CID 70354028
methyl 5-(benzylcarbamoyl)-4-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 17062815
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitrobenzamide
CID 99994856
2-amino-4-methyl-6-(4-nitrophenyl)pyrimidine-5-carboxylic acid
CID 54851306

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3,4-dimethyl-6-(4-nitrophenyl)-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide?
The IUPAC name of N-benzyl-3,4-dimethyl-6-(4-nitrophenyl)-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide (CID 135564058) is N-benzyl-3,4-dimethyl-6-(4-nitrophenyl)-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide.
What is the SMILES notation for N-benzyl-3,4-dimethyl-6-(4-nitrophenyl)-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide?
The canonical SMILES for N-benzyl-3,4-dimethyl-6-(4-nitrophenyl)-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide is Cc1noc2nc(-c3ccc([N+](=O)[O-])cc3)c(C(=O)NCc3ccccc3)c(C)c12.
What is the InChIKey of N-benzyl-3,4-dimethyl-6-(4-nitrophenyl)-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide?
The InChIKey is CWPLZKLYMDWXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4/c1-13-18-14(2)25-30-22(18)24-20(16-8-10-17(11-9-16)26(28)29)19(13)21(27)23-12-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,23,27).
What are the key properties of N-benzyl-3,4-dimethyl-6-(4-nitrophenyl)-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide?
N-benzyl-3,4-dimethyl-6-(4-nitrophenyl)-[1,2]oxazolo[5,4-b]pyridine-5-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 N-benzyl-3,4-dimethyl-6-(4-nitrophenyl)-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 135564058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).