N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-methoxy-3-nitrobenzamide

C20H13ClN4O5 — CID 2980391

IUPACN-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2cc(-c3nc4ncccc4o3)ccc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C20H13ClN4O5/c1-29-16-7-5-11(10-15(16)25(27)28)19(26)23-14-9-12(4-6-13(14)21)20-24-18-17(30-20)3-2-8-22-18/h2-10H,1H3,(H,23,26)
InChIKeyITPLBAKLVISLTM-UHFFFAOYSA-N
MW424.80 g/mol
LogP4.71
Rot. Bonds5

About N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-methoxy-3-nitrobenzamide

N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-methoxy-3-nitrobenzamide (PubChem CID 2980391) has the molecular formula C20H13ClN4O5 and a molecular weight of 424.80 g/mol. Its IUPAC name is N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-methoxy-3-nitrobenzamide
PubChem CID2980391
Molecular FormulaC20H13ClN4O5
Molecular Weight424.80 g/mol
Exact Mass424.06
IUPAC NameN-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2cc(-c3nc4ncccc4o3)ccc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C20H13ClN4O5/c1-29-16-7-5-11(10-15(16)25(27)28)19(26)23-14-9-12(4-6-13(14)21)20-24-18-17(30-20)3-2-8-22-18/h2-10H,1H3,(H,23,26)
InChIKeyITPLBAKLVISLTM-UHFFFAOYSA-N
XLogP4.71
TPSA120.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.80
LogP ≤ 54.71
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

4-methoxy-N-[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-nitrobenzamide
CID 3777798
3-chloro-N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-methoxybenzamide
CID 3415669
N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 3302134
4-methoxy-3-nitro-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 1332228
3,4-dichloro-N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 1337028
3-chloro-4-ethoxy-N-[2-methoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 17162544
3-chloro-4-methoxy-N-[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 17358119
3-bromo-4-methoxy-N-[2-methoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 6497006
4-bromo-N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 3891570
N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-methoxy-3-nitrobenzamide
CID 3321295
N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 1143884
N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-nitrobenzamide
CID 1363778

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-methoxy-3-nitrobenzamide (CID 2980391) is N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)Nc2cc(-c3nc4ncccc4o3)ccc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-methoxy-3-nitrobenzamide?
The InChIKey is ITPLBAKLVISLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN4O5/c1-29-16-7-5-11(10-15(16)25(27)28)19(26)23-14-9-12(4-6-13(14)21)20-24-18-17(30-20)3-2-8-22-18/h2-10H,1H3,(H,23,26).
What are the key properties of N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-methoxy-3-nitrobenzamide?
N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-methoxy-3-nitrobenzamide has a molecular weight of 424.80 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 2980391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).