2-bromo-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzoxazol-2-yl]pyridine-4-carboxamide

C19H18BrN3O4 — CID 22252232

IUPAC2-bromo-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzoxazol-2-yl]pyridine-4-carboxamide
SMILESCOc1ccc(C2CCOCC2)c2oc(NC(=O)c3ccnc(Br)c3)nc12
InChIInChI=1S/C19H18BrN3O4/c1-25-14-3-2-13(11-5-8-26-9-6-11)17-16(14)22-19(27-17)23-18(24)12-4-7-21-15(20)10-12/h2-4,7,10-11H,5-6,8-9H2,1H3,(H,22,23,24)
InChIKeyQCMZBUOCLFOUTA-UHFFFAOYSA-N
MW432.27 g/mol
LogP4.14
Rot. Bonds4

About 2-bromo-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzoxazol-2-yl]pyridine-4-carboxamide

2-bromo-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzoxazol-2-yl]pyridine-4-carboxamide (PubChem CID 22252232) has the molecular formula C19H18BrN3O4 and a molecular weight of 432.27 g/mol. Its IUPAC name is 2-bromo-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzoxazol-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-bromo-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzoxazol-2-yl]pyridine-4-carboxamide
PubChem CID22252232
Molecular FormulaC19H18BrN3O4
Molecular Weight432.27 g/mol
Exact Mass431.05
IUPAC Name2-bromo-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzoxazol-2-yl]pyridine-4-carboxamide
SMILESCOc1ccc(C2CCOCC2)c2oc(NC(=O)c3ccnc(Br)c3)nc12
InChIInChI=1S/C19H18BrN3O4/c1-25-14-3-2-13(11-5-8-26-9-6-11)17-16(14)22-19(27-17)23-18(24)12-4-7-21-15(20)10-12/h2-4,7,10-11H,5-6,8-9H2,1H3,(H,22,23,24)
InChIKeyQCMZBUOCLFOUTA-UHFFFAOYSA-N
XLogP4.14
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.27
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-bromo-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzoxazol-2-yl]pyridine-4-carboxamide with MolForge

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Related Compounds

2-(chloromethyl)-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]pyridine-4-carboxamide
CID 22719561
2-bromo-N-(5-bromo-2-methoxyphenyl)pyridine-4-carboxamide
CID 103754801
2-bromo-N-(2-methoxy-4-methylphenyl)pyridine-4-carboxamide
CID 103754736
2-bromo-N-(5-chloro-2-methoxyphenyl)pyridine-4-carboxamide
CID 103751745
2,2,2-trifluoro-N-[8-methoxy-5-(oxan-4-yl)quinoxalin-2-yl]acetamide
CID 151258808
N-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]-2-(oxan-4-yl)acetamide
CID 11257802
2-bromo-N-(2,6-dichlorophenyl)pyridine-4-carboxamide
CID 114037407
N-[8-methoxy-5-(oxan-4-yl)quinoxalin-2-yl]-2H-triazole-4-carboxamide
CID 155281389
methyl N-[3-[(2-bromopyridine-4-carbonyl)amino]phenyl]carbamate
CID 103752502
methyl N-(4-methoxy-7-methyl-1,3-benzoxazol-2-yl)carbamate
CID 142921913
4-[[2-methoxyethyl(methyl)amino]methyl]-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]benzamide
CID 22719578
3-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]-1-methyl-1-(oxan-4-yl)urea
CID 11327203

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzoxazol-2-yl]pyridine-4-carboxamide?
The IUPAC name of 2-bromo-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzoxazol-2-yl]pyridine-4-carboxamide (CID 22252232) is 2-bromo-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzoxazol-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for 2-bromo-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzoxazol-2-yl]pyridine-4-carboxamide?
The canonical SMILES for 2-bromo-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzoxazol-2-yl]pyridine-4-carboxamide is COc1ccc(C2CCOCC2)c2oc(NC(=O)c3ccnc(Br)c3)nc12.
What is the InChIKey of 2-bromo-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzoxazol-2-yl]pyridine-4-carboxamide?
The InChIKey is QCMZBUOCLFOUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O4/c1-25-14-3-2-13(11-5-8-26-9-6-11)17-16(14)22-19(27-17)23-18(24)12-4-7-21-15(20)10-12/h2-4,7,10-11H,5-6,8-9H2,1H3,(H,22,23,24).
What are the key properties of 2-bromo-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzoxazol-2-yl]pyridine-4-carboxamide?
2-bromo-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzoxazol-2-yl]pyridine-4-carboxamide has a molecular weight of 432.27 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzoxazol-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 22252232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).