N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide

C25H22N4O5 — CID 23095166

IUPACN-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)c4cc([N+](=O)[O-])ccc4N4CCOCC4)cc3)oc2c1
InChIInChI=1S/C25H22N4O5/c1-16-2-8-21-23(14-16)34-25(27-21)17-3-5-18(6-4-17)26-24(30)20-15-19(29(31)32)7-9-22(20)28-10-12-33-13-11-28/h2-9,14-15H,10-13H2,1H3,(H,26,30)
InChIKeyNLJIOAARUYQZFE-UHFFFAOYSA-N
MW458.47 g/mol
LogP4.80
Rot. Bonds5

About N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide

N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide (PubChem CID 23095166) has the molecular formula C25H22N4O5 and a molecular weight of 458.47 g/mol. Its IUPAC name is N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
PubChem CID23095166
Molecular FormulaC25H22N4O5
Molecular Weight458.47 g/mol
Exact Mass458.16
IUPAC NameN-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)c4cc([N+](=O)[O-])ccc4N4CCOCC4)cc3)oc2c1
InChIInChI=1S/C25H22N4O5/c1-16-2-8-21-23(14-16)34-25(27-21)17-3-5-18(6-4-17)26-24(30)20-15-19(29(31)32)7-9-22(20)28-10-12-33-13-11-28/h2-9,14-15H,10-13H2,1H3,(H,26,30)
InChIKeyNLJIOAARUYQZFE-UHFFFAOYSA-N
XLogP4.80
TPSA110.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 17027158
N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23095630
N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 2945169
N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 21168552
N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 21168545
N-[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17110723
N-(4-bromo-3-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 22777311
N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23095335
N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 21167261
N-(3,4-difluorophenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 9210247
N-(4-butan-2-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 19629642
2-morpholin-4-yl-5-nitro-N-[4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)phenyl]benzamide
CID 60525474

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide?
The IUPAC name of N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide (CID 23095166) is N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide.
What is the SMILES notation for N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide?
The canonical SMILES for N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide is Cc1ccc2nc(-c3ccc(NC(=O)c4cc([N+](=O)[O-])ccc4N4CCOCC4)cc3)oc2c1.
What is the InChIKey of N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide?
The InChIKey is NLJIOAARUYQZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O5/c1-16-2-8-21-23(14-16)34-25(27-21)17-3-5-18(6-4-17)26-24(30)20-15-19(29(31)32)7-9-22(20)28-10-12-33-13-11-28/h2-9,14-15H,10-13H2,1H3,(H,26,30).
What are the key properties of N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide?
N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide has a molecular weight of 458.47 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide is sourced from PubChem (CID 23095166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).