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

C23H18N4O3 — CID 139011927

IUPACN-(1,2-benzoxazol-3-ylmethyl)-3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NCc3noc4ccccc34)c3c(C)noc3n2)cc1
InChIInChI=1S/C23H18N4O3/c1-13-7-9-15(10-8-13)18-11-17(21-14(2)26-30-23(21)25-18)22(28)24-12-19-16-5-3-4-6-20(16)29-27-19/h3-11H,12H2,1-2H3,(H,24,28)
InChIKeyJBLZREZXYDEUGG-UHFFFAOYSA-N
MW398.42 g/mol
LogP4.58
Rot. Bonds4

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

N-(1,2-benzoxazol-3-ylmethyl)-3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 139011927) has the molecular formula C23H18N4O3 and a molecular weight of 398.42 g/mol. Its IUPAC name is N-(1,2-benzoxazol-3-ylmethyl)-3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-(1,2-benzoxazol-3-ylmethyl)-3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
PubChem CID139011927
Molecular FormulaC23H18N4O3
Molecular Weight398.42 g/mol
Exact Mass398.14
IUPAC NameN-(1,2-benzoxazol-3-ylmethyl)-3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NCc3noc4ccccc34)c3c(C)noc3n2)cc1
InChIInChI=1S/C23H18N4O3/c1-13-7-9-15(10-8-13)18-11-17(21-14(2)26-30-23(21)25-18)22(28)24-12-19-16-5-3-4-6-20(16)29-27-19/h3-11H,12H2,1-2H3,(H,24,28)
InChIKeyJBLZREZXYDEUGG-UHFFFAOYSA-N
XLogP4.58
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-hydroxyethyl)-3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 110883739
3-methyl-6-(4-methylphenyl)-N-[(2-nitrophenyl)methyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 55798563
methyl 2-[[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]acetate
CID 60621435
N-[[4-(dimethylamino)phenyl]methyl]-6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 35830253
N-(2-acetylphenyl)-3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 24604979
N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 24607315
N-(1,2-benzoxazol-3-ylmethyl)-1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 139006071
N-[(2S)-2-(dimethylamino)propyl]-3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 97185405
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46695125
N-[(2R)-1-amino-1-oxopropan-2-yl]-3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 95584725
N-(2-amino-2-methylpropyl)-6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide;hydrochloride
CID 119627629
N'-(2,5-dimethylfuran-3-carbonyl)-3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carbohydrazide
CID 43038235

Frequently Asked Questions

What is the IUPAC name of N-(1,2-benzoxazol-3-ylmethyl)-3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
The IUPAC name of N-(1,2-benzoxazol-3-ylmethyl)-3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide (CID 139011927) is N-(1,2-benzoxazol-3-ylmethyl)-3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide.
What is the SMILES notation for N-(1,2-benzoxazol-3-ylmethyl)-3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
The canonical SMILES for N-(1,2-benzoxazol-3-ylmethyl)-3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide is Cc1ccc(-c2cc(C(=O)NCc3noc4ccccc34)c3c(C)noc3n2)cc1.
What is the InChIKey of N-(1,2-benzoxazol-3-ylmethyl)-3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
The InChIKey is JBLZREZXYDEUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O3/c1-13-7-9-15(10-8-13)18-11-17(21-14(2)26-30-23(21)25-18)22(28)24-12-19-16-5-3-4-6-20(16)29-27-19/h3-11H,12H2,1-2H3,(H,24,28).
What are the key properties of N-(1,2-benzoxazol-3-ylmethyl)-3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
N-(1,2-benzoxazol-3-ylmethyl)-3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 398.42 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-benzoxazol-3-ylmethyl)-3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 139011927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).