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

C25H22N4O6 — CID 4517802

IUPACN-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]-2-morpholin-4-yl-5-nitrobenzamide
SMILESCOc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C25H22N4O6/c1-33-22-9-6-16(25-27-19-4-2-3-5-23(19)35-25)14-20(22)26-24(30)18-15-17(29(31)32)7-8-21(18)28-10-12-34-13-11-28/h2-9,14-15H,10-13H2,1H3,(H,26,30)
InChIKeyYIXMWOKCGNDJHR-UHFFFAOYSA-N
MW474.47 g/mol
LogP4.50
Rot. Bonds6

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

N-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]-2-morpholin-4-yl-5-nitrobenzamide (PubChem CID 4517802) has the molecular formula C25H22N4O6 and a molecular weight of 474.47 g/mol. Its IUPAC name is N-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]-2-morpholin-4-yl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]-2-morpholin-4-yl-5-nitrobenzamide
PubChem CID4517802
Molecular FormulaC25H22N4O6
Molecular Weight474.47 g/mol
Exact Mass474.15
IUPAC NameN-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]-2-morpholin-4-yl-5-nitrobenzamide
SMILESCOc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C25H22N4O6/c1-33-22-9-6-16(25-27-19-4-2-3-5-23(19)35-25)14-20(22)26-24(30)18-15-17(29(31)32)7-8-21(18)28-10-12-34-13-11-28/h2-9,14-15H,10-13H2,1H3,(H,26,30)
InChIKeyYIXMWOKCGNDJHR-UHFFFAOYSA-N
XLogP4.50
TPSA119.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]-2-morpholin-4-yl-5-nitrobenzamide?
The IUPAC name of N-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]-2-morpholin-4-yl-5-nitrobenzamide (CID 4517802) is N-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]-2-morpholin-4-yl-5-nitrobenzamide.
What is the SMILES notation for N-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]-2-morpholin-4-yl-5-nitrobenzamide?
The canonical SMILES for N-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]-2-morpholin-4-yl-5-nitrobenzamide is COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1.
What is the InChIKey of N-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]-2-morpholin-4-yl-5-nitrobenzamide?
The InChIKey is YIXMWOKCGNDJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O6/c1-33-22-9-6-16(25-27-19-4-2-3-5-23(19)35-25)14-20(22)26-24(30)18-15-17(29(31)32)7-8-21(18)28-10-12-34-13-11-28/h2-9,14-15H,10-13H2,1H3,(H,26,30).
What are the key properties of N-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]-2-morpholin-4-yl-5-nitrobenzamide?
N-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]-2-morpholin-4-yl-5-nitrobenzamide has a molecular weight of 474.47 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]-2-morpholin-4-yl-5-nitrobenzamide is sourced from PubChem (CID 4517802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).