5-bromo-3-methyl-N-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-1-benzofuran-2-carboxamide

C18H17BrN2O3 — CID 43843020

IUPAC5-bromo-3-methyl-N-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2onc3c2CC(C)CC3)oc2ccc(Br)cc12
InChIInChI=1S/C18H17BrN2O3/c1-9-3-5-14-13(7-9)18(24-21-14)20-17(22)16-10(2)12-8-11(19)4-6-15(12)23-16/h4,6,8-9H,3,5,7H2,1-2H3,(H,20,22)
InChIKeyHXLYOODWXMMJAF-UHFFFAOYSA-N
MW389.25 g/mol
LogP4.87
Rot. Bonds2

About 5-bromo-3-methyl-N-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-1-benzofuran-2-carboxamide

5-bromo-3-methyl-N-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-1-benzofuran-2-carboxamide (PubChem CID 43843020) has the molecular formula C18H17BrN2O3 and a molecular weight of 389.25 g/mol. Its IUPAC name is 5-bromo-3-methyl-N-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-3-methyl-N-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-1-benzofuran-2-carboxamide
PubChem CID43843020
Molecular FormulaC18H17BrN2O3
Molecular Weight389.25 g/mol
Exact Mass388.04
IUPAC Name5-bromo-3-methyl-N-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2onc3c2CC(C)CC3)oc2ccc(Br)cc12
InChIInChI=1S/C18H17BrN2O3/c1-9-3-5-14-13(7-9)18(24-21-14)20-17(22)16-10(2)12-8-11(19)4-6-15(12)23-16/h4,6,8-9H,3,5,7H2,1-2H3,(H,20,22)
InChIKeyHXLYOODWXMMJAF-UHFFFAOYSA-N
XLogP4.87
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-fluoro-3-methyl-N-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-1-benzofuran-2-carboxamide
CID 17011809
5-fluoro-3-methyl-N-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]-1-benzofuran-2-carboxamide
CID 40947130
6-bromo-N-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]-4-oxochromene-2-carboxamide
CID 35131711
7,8-dimethyl-N-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]-4-oxochromene-2-carboxamide
CID 35131763
N-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]benzamide
CID 41062814
N-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]benzamide
CID 41062815
5-bromo-3-methyl-N-(4-methylcyclohexyl)-1-benzofuran-2-carboxamide
CID 3947407
3-chloro-N-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]benzamide
CID 42279145
N-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]propanamide
CID 42279932
N-(4-acetylphenyl)-5-bromo-3-methyl-1-benzofuran-2-carboxamide
CID 2115784
3-chloro-N-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]-1-benzothiophene-2-carboxamide
CID 35181456
5-fluoro-3-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide
CID 23613711

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-N-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-3-methyl-N-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-1-benzofuran-2-carboxamide (CID 43843020) is 5-bromo-3-methyl-N-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-3-methyl-N-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-3-methyl-N-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2onc3c2CC(C)CC3)oc2ccc(Br)cc12.
What is the InChIKey of 5-bromo-3-methyl-N-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-1-benzofuran-2-carboxamide?
The InChIKey is HXLYOODWXMMJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O3/c1-9-3-5-14-13(7-9)18(24-21-14)20-17(22)16-10(2)12-8-11(19)4-6-15(12)23-16/h4,6,8-9H,3,5,7H2,1-2H3,(H,20,22).
What are the key properties of 5-bromo-3-methyl-N-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-1-benzofuran-2-carboxamide?
5-bromo-3-methyl-N-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-1-benzofuran-2-carboxamide has a molecular weight of 389.25 g/mol, XLogP of 4.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-N-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 43843020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).