N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide

C24H21N5O5 — CID 17110317

IUPACN-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
SMILESCc1c(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cccc1-c1nc2ncccc2o1
InChIInChI=1S/C24H21N5O5/c1-15-17(24-27-22-21(34-24)6-3-9-25-22)4-2-5-18(15)26-23(30)16-7-8-19(20(14-16)29(31)32)28-10-12-33-13-11-28/h2-9,14H,10-13H2,1H3,(H,26,30)
InChIKeyMFXMNOCTWKFDDF-UHFFFAOYSA-N
MW459.46 g/mol
LogP4.20
Rot. Bonds5

About N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide

N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide (PubChem CID 17110317) has the molecular formula C24H21N5O5 and a molecular weight of 459.46 g/mol. Its IUPAC name is N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
PubChem CID17110317
Molecular FormulaC24H21N5O5
Molecular Weight459.46 g/mol
Exact Mass459.15
IUPAC NameN-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
SMILESCc1c(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cccc1-c1nc2ncccc2o1
InChIInChI=1S/C24H21N5O5/c1-15-17(24-27-22-21(34-24)6-3-9-25-22)4-2-5-18(15)26-23(30)16-7-8-19(20(14-16)29(31)32)28-10-12-33-13-11-28/h2-9,14H,10-13H2,1H3,(H,26,30)
InChIKeyMFXMNOCTWKFDDF-UHFFFAOYSA-N
XLogP4.20
TPSA123.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23095336
N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 2945774
N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 1167017
4-morpholin-4-yl-3-nitro-N-pyrimidin-2-ylbenzamide
CID 23931407
3-iodo-N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 1102670
4-morpholin-4-yl-3-nitro-N-(2-nitrophenyl)benzamide
CID 4089078
N-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17114083
N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23095335
5-(4-methyl-2-nitrophenyl)-N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-2-carboxamide
CID 17312879
N-(2-methyl-3-nitrophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26796727
N-[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17110723
N-[[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17314780

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide?
The IUPAC name of N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide (CID 17110317) is N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide.
What is the SMILES notation for N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide?
The canonical SMILES for N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide is Cc1c(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cccc1-c1nc2ncccc2o1.
What is the InChIKey of N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide?
The InChIKey is MFXMNOCTWKFDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O5/c1-15-17(24-27-22-21(34-24)6-3-9-25-22)4-2-5-18(15)26-23(30)16-7-8-19(20(14-16)29(31)32)28-10-12-33-13-11-28/h2-9,14H,10-13H2,1H3,(H,26,30).
What are the key properties of N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide?
N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide has a molecular weight of 459.46 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide is sourced from PubChem (CID 17110317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).