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

C24H19BrN4O5 — CID 17318863

IUPACN-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide
SMILESO=C(Nc1ccc2oc(-c3ccc(Br)cc3)nc2c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H19BrN4O5/c25-17-4-1-15(2-5-17)24-27-19-14-18(6-8-22(19)34-24)26-23(30)16-3-7-20(21(13-16)29(31)32)28-9-11-33-12-10-28/h1-8,13-14H,9-12H2,(H,26,30)
InChIKeyDBULLFYSTXJGCX-UHFFFAOYSA-N
MW523.34 g/mol
LogP5.25
Rot. Bonds5

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

N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide (PubChem CID 17318863) has the molecular formula C24H19BrN4O5 and a molecular weight of 523.34 g/mol. Its IUPAC name is N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide
PubChem CID17318863
Molecular FormulaC24H19BrN4O5
Molecular Weight523.34 g/mol
Exact Mass522.05
IUPAC NameN-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide
SMILESO=C(Nc1ccc2oc(-c3ccc(Br)cc3)nc2c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H19BrN4O5/c25-17-4-1-15(2-5-17)24-27-19-14-18(6-8-22(19)34-24)26-23(30)16-3-7-20(21(13-16)29(31)32)28-9-11-33-12-10-28/h1-8,13-14H,9-12H2,(H,26,30)
InChIKeyDBULLFYSTXJGCX-UHFFFAOYSA-N
XLogP5.25
TPSA110.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.34
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17110870
N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17110888
N-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17117211
3-nitro-N-(2-phenyl-1,3-benzoxazol-5-yl)-4-pyrrolidin-1-ylbenzamide
CID 4221271
N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510096
N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17116729
N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17110651
N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-piperidin-1-ylbenzamide
CID 4311339
N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17116757
N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4509947
N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17117215
N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 2945169

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide?
The IUPAC name of N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide (CID 17318863) is N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide.
What is the SMILES notation for N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide?
The canonical SMILES for N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide is O=C(Nc1ccc2oc(-c3ccc(Br)cc3)nc2c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide?
The InChIKey is DBULLFYSTXJGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrN4O5/c25-17-4-1-15(2-5-17)24-27-19-14-18(6-8-22(19)34-24)26-23(30)16-3-7-20(21(13-16)29(31)32)28-9-11-33-12-10-28/h1-8,13-14H,9-12H2,(H,26,30).
What are the key properties of N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide?
N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide has a molecular weight of 523.34 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide is sourced from PubChem (CID 17318863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).