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

C24H19ClN4O5 — CID 17116729

IUPACN-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
SMILESO=C(Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H19ClN4O5/c25-17-5-7-22-19(14-17)27-24(34-22)16-2-1-3-18(12-16)26-23(30)15-4-6-20(21(13-15)29(31)32)28-8-10-33-11-9-28/h1-7,12-14H,8-11H2,(H,26,30)
InChIKeyWPRNSOYGCSVPSS-UHFFFAOYSA-N
MW478.89 g/mol
LogP5.15
Rot. Bonds5

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

N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide (PubChem CID 17116729) has the molecular formula C24H19ClN4O5 and a molecular weight of 478.89 g/mol. Its IUPAC name is N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
PubChem CID17116729
Molecular FormulaC24H19ClN4O5
Molecular Weight478.89 g/mol
Exact Mass478.10
IUPAC NameN-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
SMILESO=C(Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H19ClN4O5/c25-17-5-7-22-19(14-17)27-24(34-22)16-2-1-3-18(12-16)26-23(30)15-4-6-20(21(13-15)29(31)32)28-8-10-33-11-9-28/h1-7,12-14H,8-11H2,(H,26,30)
InChIKeyWPRNSOYGCSVPSS-UHFFFAOYSA-N
XLogP5.15
TPSA110.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.89
LogP ≤ 55.15
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-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17110651
N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17116757
N-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17117211
N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17318863
N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17110888
N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17110870
3-nitro-N-(2-phenyl-1,3-benzoxazol-5-yl)-4-pyrrolidin-1-ylbenzamide
CID 4221271
N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4509947
N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17315224
N-[3-[(2-chlorobenzoyl)amino]phenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17117691
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]-3,4-dimethylbenzamide
CID 1116351

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide?
The IUPAC name of N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide (CID 17116729) is N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide.
What is the SMILES notation for N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide?
The canonical SMILES for N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide is O=C(Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide?
The InChIKey is WPRNSOYGCSVPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O5/c25-17-5-7-22-19(14-17)27-24(34-22)16-2-1-3-18(12-16)26-23(30)15-4-6-20(21(13-15)29(31)32)28-8-10-33-11-9-28/h1-7,12-14H,8-11H2,(H,26,30).
What are the key properties of N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide?
N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide has a molecular weight of 478.89 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide is sourced from PubChem (CID 17116729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).