3-nitro-N-(2-phenyl-1,3-benzoxazol-5-yl)-4-pyrrolidin-1-ylbenzamide

C24H20N4O4 — CID 4221271

IUPAC3-nitro-N-(2-phenyl-1,3-benzoxazol-5-yl)-4-pyrrolidin-1-ylbenzamide
SMILESO=C(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H20N4O4/c29-23(17-8-10-20(21(14-17)28(30)31)27-12-4-5-13-27)25-18-9-11-22-19(15-18)26-24(32-22)16-6-2-1-3-7-16/h1-3,6-11,14-15H,4-5,12-13H2,(H,25,29)
InChIKeyWNFIIDPJEOTUMS-UHFFFAOYSA-N
MW428.45 g/mol
LogP5.26
Rot. Bonds5

About 3-nitro-N-(2-phenyl-1,3-benzoxazol-5-yl)-4-pyrrolidin-1-ylbenzamide

3-nitro-N-(2-phenyl-1,3-benzoxazol-5-yl)-4-pyrrolidin-1-ylbenzamide (PubChem CID 4221271) has the molecular formula C24H20N4O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is 3-nitro-N-(2-phenyl-1,3-benzoxazol-5-yl)-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name3-nitro-N-(2-phenyl-1,3-benzoxazol-5-yl)-4-pyrrolidin-1-ylbenzamide
PubChem CID4221271
Molecular FormulaC24H20N4O4
Molecular Weight428.45 g/mol
Exact Mass428.15
IUPAC Name3-nitro-N-(2-phenyl-1,3-benzoxazol-5-yl)-4-pyrrolidin-1-ylbenzamide
SMILESO=C(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H20N4O4/c29-23(17-8-10-20(21(14-17)28(30)31)27-12-4-5-13-27)25-18-9-11-22-19(15-18)26-24(32-22)16-6-2-1-3-7-16/h1-3,6-11,14-15H,4-5,12-13H2,(H,25,29)
InChIKeyWNFIIDPJEOTUMS-UHFFFAOYSA-N
XLogP5.26
TPSA101.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.45
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-nitro-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-4-piperidin-1-ylbenzamide
CID 17113753
N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4509947
N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510096
N-(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510102
N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17318863
N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 2945169
N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17117215
N-[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 2977022
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 135648941
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
N-[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-piperidin-1-ylbenzamide
CID 3516589

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-(2-phenyl-1,3-benzoxazol-5-yl)-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of 3-nitro-N-(2-phenyl-1,3-benzoxazol-5-yl)-4-pyrrolidin-1-ylbenzamide (CID 4221271) is 3-nitro-N-(2-phenyl-1,3-benzoxazol-5-yl)-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 3-nitro-N-(2-phenyl-1,3-benzoxazol-5-yl)-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 3-nitro-N-(2-phenyl-1,3-benzoxazol-5-yl)-4-pyrrolidin-1-ylbenzamide is O=C(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-(2-phenyl-1,3-benzoxazol-5-yl)-4-pyrrolidin-1-ylbenzamide?
The InChIKey is WNFIIDPJEOTUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O4/c29-23(17-8-10-20(21(14-17)28(30)31)27-12-4-5-13-27)25-18-9-11-22-19(15-18)26-24(32-22)16-6-2-1-3-7-16/h1-3,6-11,14-15H,4-5,12-13H2,(H,25,29).
What are the key properties of 3-nitro-N-(2-phenyl-1,3-benzoxazol-5-yl)-4-pyrrolidin-1-ylbenzamide?
3-nitro-N-(2-phenyl-1,3-benzoxazol-5-yl)-4-pyrrolidin-1-ylbenzamide has a molecular weight of 428.45 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(2-phenyl-1,3-benzoxazol-5-yl)-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 4221271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).