N-[(4-cyanophenyl)methyl]-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-formyl-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide

C22H21N5O4 — CID 87369017

IUPACN-[(4-cyanophenyl)methyl]-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-formyl-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc3onc(C(=O)NCc4ccc(C#N)cc4)c3nc2C=O)C[C@H](C)O1
InChIInChI=1S/C22H21N5O4/c1-13-10-27(11-14(2)30-13)18-7-19-20(25-17(18)12-28)21(26-31-19)22(29)24-9-16-5-3-15(8-23)4-6-16/h3-7,12-14H,9-11H2,1-2H3,(H,24,29)/t13-,14+
InChIKeyKEJDNQWESHOHIA-OKILXGFUSA-N
MW419.44 g/mol
LogP2.45
Rot. Bonds5

About N-[(4-cyanophenyl)methyl]-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-formyl-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide

N-[(4-cyanophenyl)methyl]-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-formyl-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide (PubChem CID 87369017) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-formyl-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-formyl-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide
PubChem CID87369017
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC NameN-[(4-cyanophenyl)methyl]-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-formyl-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc3onc(C(=O)NCc4ccc(C#N)cc4)c3nc2C=O)C[C@H](C)O1
InChIInChI=1S/C22H21N5O4/c1-13-10-27(11-14(2)30-13)18-7-19-20(25-17(18)12-28)21(26-31-19)22(29)24-9-16-5-3-15(8-23)4-6-16/h3-7,12-14H,9-11H2,1-2H3,(H,24,29)/t13-,14+
InChIKeyKEJDNQWESHOHIA-OKILXGFUSA-N
XLogP2.45
TPSA121.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-(2-morpholin-4-ylethyl)-5-phenyl-[1,2]oxazolo[4,5-b]pyridin-7-amine
CID 134810989
4-(7-Chloro-6-((2r,6s)-2,6-dimethylmorpholino)-5-formylisoxazolo[4,5-b]pyridin-3-yl)-2-fluorobenzonitrile
CID 87368636
4-[7-Chloro-6-(2,6-dimethylmorpholin-4-yl)-5-formyl-[1,2]oxazolo[4,5-b]pyridin-3-yl]-2-fluorobenzonitrile
CID 90732248
7-chloro-N-[(3-cyanophenyl)methyl]-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide
CID 67357469
5-((tert-Butyldiphenylsilyloxy)methyl)-7-chloro-N-(4-cyanobenzyl)-6-((2R,6S)-2,6-dimethylmorpholino)isoxazolo[4,5-b]pyridine-3-carboxamide
CID 67358183
N-[(4-cyanophenyl)methyl]-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide
CID 67358462
7-[(4-cyanophenyl)methyl]-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide
CID 67358468
7-chloro-N-[(4-cyanophenyl)methyl]-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide
CID 67434109
2-[5-(4-Benzylpiperazine-1-carbonyl)-[1,2]oxazolo[4,5-b]pyridin-3-yl]-2-oxoacetamide
CID 71218134
7-chloro-N-[(3-cyanophenyl)methyl]-6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide
CID 77272513
5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-chloro-N-[(4-cyanophenyl)methyl]-6-(2,6-dimethylmorpholin-4-yl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide
CID 77272663
7-chloro-N-[(4-cyanophenyl)methyl]-6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide
CID 77291507

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-formyl-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-formyl-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide (CID 87369017) is N-[(4-cyanophenyl)methyl]-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-formyl-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-formyl-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-formyl-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide is C[C@@H]1CN(c2cc3onc(C(=O)NCc4ccc(C#N)cc4)c3nc2C=O)C[C@H](C)O1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-formyl-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide?
The InChIKey is KEJDNQWESHOHIA-OKILXGFUSA-N. The full InChI is InChI=1S/C22H21N5O4/c1-13-10-27(11-14(2)30-13)18-7-19-20(25-17(18)12-28)21(26-31-19)22(29)24-9-16-5-3-15(8-23)4-6-16/h3-7,12-14H,9-11H2,1-2H3,(H,24,29)/t13-,14+.
What are the key properties of N-[(4-cyanophenyl)methyl]-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-formyl-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide?
N-[(4-cyanophenyl)methyl]-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-formyl-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide has a molecular weight of 419.44 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-formyl-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide is sourced from PubChem (CID 87369017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).