5-bromo-2-methoxy-3-methyl-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)benzamide

C21H16BrN3O3 — CID 2215008

IUPAC5-bromo-2-methoxy-3-methyl-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)benzamide
SMILESCOc1c(C)cc(Br)cc1C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIInChI=1S/C21H16BrN3O3/c1-12-9-14(22)10-16(19(12)27-2)20(26)24-15-3-4-18-17(11-15)25-21(28-18)13-5-7-23-8-6-13/h3-11H,1-2H3,(H,24,26)
InChIKeyJGWXFYLXXQTHTM-UHFFFAOYSA-N
MW438.28 g/mol
LogP5.22
Rot. Bonds4

About 5-bromo-2-methoxy-3-methyl-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)benzamide

5-bromo-2-methoxy-3-methyl-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)benzamide (PubChem CID 2215008) has the molecular formula C21H16BrN3O3 and a molecular weight of 438.28 g/mol. Its IUPAC name is 5-bromo-2-methoxy-3-methyl-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)benzamide.

Molecular Properties

Compound Name5-bromo-2-methoxy-3-methyl-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)benzamide
PubChem CID2215008
Molecular FormulaC21H16BrN3O3
Molecular Weight438.28 g/mol
Exact Mass437.04
IUPAC Name5-bromo-2-methoxy-3-methyl-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)benzamide
SMILESCOc1c(C)cc(Br)cc1C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIInChI=1S/C21H16BrN3O3/c1-12-9-14(22)10-16(19(12)27-2)20(26)24-15-3-4-18-17(11-15)25-21(28-18)13-5-7-23-8-6-13/h3-11H,1-2H3,(H,24,26)
InChIKeyJGWXFYLXXQTHTM-UHFFFAOYSA-N
XLogP5.22
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.28
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-N-[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-2-methoxy-3-methylbenzamide
CID 4521394
5-bromo-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-2-methoxy-3-methylbenzamide
CID 3966966
2-methyl-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)benzamide
CID 699256
5-bromo-N-[[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 3499219
2-methoxy-3-methyl-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)benzamide
CID 2996116
5-bromo-2-methoxy-N-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 1341227
5-bromo-2-methoxy-3-methyl-N-[[2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 4269409
5-chloro-2-methoxy-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)benzamide
CID 1367090
3,5-dibromo-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-methoxybenzamide
CID 17318757
5-bromo-N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-methoxy-3-methylbenzamide
CID 3356107
N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]pyridine-4-carboxamide
CID 25187792
5-bromo-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 3276257

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-3-methyl-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)benzamide?
The IUPAC name of 5-bromo-2-methoxy-3-methyl-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)benzamide (CID 2215008) is 5-bromo-2-methoxy-3-methyl-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)benzamide.
What is the SMILES notation for 5-bromo-2-methoxy-3-methyl-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)benzamide?
The canonical SMILES for 5-bromo-2-methoxy-3-methyl-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)benzamide is COc1c(C)cc(Br)cc1C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1.
What is the InChIKey of 5-bromo-2-methoxy-3-methyl-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)benzamide?
The InChIKey is JGWXFYLXXQTHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O3/c1-12-9-14(22)10-16(19(12)27-2)20(26)24-15-3-4-18-17(11-15)25-21(28-18)13-5-7-23-8-6-13/h3-11H,1-2H3,(H,24,26).
What are the key properties of 5-bromo-2-methoxy-3-methyl-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)benzamide?
5-bromo-2-methoxy-3-methyl-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)benzamide has a molecular weight of 438.28 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxy-3-methyl-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)benzamide is sourced from PubChem (CID 2215008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).