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

C22H23N5O4 — CID 67358462

IUPACN-[(4-cyanophenyl)methyl]-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc3onc(C(=O)NCc4ccc(C#N)cc4)c3nc2CO)C[C@H](C)O1
InChIInChI=1S/C22H23N5O4/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/h3-7,13-14,28H,9-12H2,1-2H3,(H,24,29)/t13-,14+
InChIKeyNXTLXIAVNDWBRG-OKILXGFUSA-N
MW421.46 g/mol
LogP2.13
Rot. Bonds5

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

N-[(4-cyanophenyl)methyl]-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide (PubChem CID 67358462) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(hydroxymethyl)-[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-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide
PubChem CID67358462
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC NameN-[(4-cyanophenyl)methyl]-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc3onc(C(=O)NCc4ccc(C#N)cc4)c3nc2CO)C[C@H](C)O1
InChIInChI=1S/C22H23N5O4/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/h3-7,13-14,28H,9-12H2,1-2H3,(H,24,29)/t13-,14+
InChIKeyNXTLXIAVNDWBRG-OKILXGFUSA-N
XLogP2.13
TPSA124.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(hydroxymethyl)-[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-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide (CID 67358462) is N-[(4-cyanophenyl)methyl]-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(hydroxymethyl)-[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-(hydroxymethyl)-[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-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide is C[C@@H]1CN(c2cc3onc(C(=O)NCc4ccc(C#N)cc4)c3nc2CO)C[C@H](C)O1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide?
The InChIKey is NXTLXIAVNDWBRG-OKILXGFUSA-N. The full InChI is InChI=1S/C22H23N5O4/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/h3-7,13-14,28H,9-12H2,1-2H3,(H,24,29)/t13-,14+.
What are the key properties of N-[(4-cyanophenyl)methyl]-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide?
N-[(4-cyanophenyl)methyl]-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide has a molecular weight of 421.46 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 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-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridine-3-carboxamide is sourced from PubChem (CID 67358462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).