N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2-propan-2-ylphenyl)-1,3-benzoxazole-4-carboxamide

C24H27N3O2 — CID 59017493

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2-propan-2-ylphenyl)-1,3-benzoxazole-4-carboxamide
SMILESCC(C)c1ccccc1-c1nc2c(C(=O)NC3CN4CCC3CC4)cccc2o1
InChIInChI=1S/C24H27N3O2/c1-15(2)17-6-3-4-7-18(17)24-26-22-19(8-5-9-21(22)29-24)23(28)25-20-14-27-12-10-16(20)11-13-27/h3-9,15-16,20H,10-14H2,1-2H3,(H,25,28)
InChIKeyDWURUZGEDRZNCB-UHFFFAOYSA-N
MW389.50 g/mol
LogP4.44
Rot. Bonds4

About N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2-propan-2-ylphenyl)-1,3-benzoxazole-4-carboxamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2-propan-2-ylphenyl)-1,3-benzoxazole-4-carboxamide (PubChem CID 59017493) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2-propan-2-ylphenyl)-1,3-benzoxazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2-propan-2-ylphenyl)-1,3-benzoxazole-4-carboxamide
PubChem CID59017493
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2-propan-2-ylphenyl)-1,3-benzoxazole-4-carboxamide
SMILESCC(C)c1ccccc1-c1nc2c(C(=O)NC3CN4CCC3CC4)cccc2o1
InChIInChI=1S/C24H27N3O2/c1-15(2)17-6-3-4-7-18(17)24-26-22-19(8-5-9-21(22)29-24)23(28)25-20-14-27-12-10-16(20)11-13-27/h3-9,15-16,20H,10-14H2,1-2H3,(H,25,28)
InChIKeyDWURUZGEDRZNCB-UHFFFAOYSA-N
XLogP4.44
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2-propan-2-ylphenyl)-1,3-benzoxazole-4-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2-propan-2-ylphenyl)-1,3-benzoxazole-4-carboxamide (CID 59017493) is N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2-propan-2-ylphenyl)-1,3-benzoxazole-4-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2-propan-2-ylphenyl)-1,3-benzoxazole-4-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2-propan-2-ylphenyl)-1,3-benzoxazole-4-carboxamide is CC(C)c1ccccc1-c1nc2c(C(=O)NC3CN4CCC3CC4)cccc2o1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2-propan-2-ylphenyl)-1,3-benzoxazole-4-carboxamide?
The InChIKey is DWURUZGEDRZNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-15(2)17-6-3-4-7-18(17)24-26-22-19(8-5-9-21(22)29-24)23(28)25-20-14-27-12-10-16(20)11-13-27/h3-9,15-16,20H,10-14H2,1-2H3,(H,25,28).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2-propan-2-ylphenyl)-1,3-benzoxazole-4-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2-propan-2-ylphenyl)-1,3-benzoxazole-4-carboxamide has a molecular weight of 389.50 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2-propan-2-ylphenyl)-1,3-benzoxazole-4-carboxamide is sourced from PubChem (CID 59017493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).