N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(oxan-4-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride

C20H26ClN3O3 — CID 68998556

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-2-(oxan-4-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride
SMILESCl.O=C(NC1CN2CCC1CC2)c1cccc2oc(C3CCOCC3)nc12
InChIInChI=1S/C20H25N3O3.ClH/c24-19(21-16-12-23-8-4-13(16)5-9-23)15-2-1-3-17-18(15)22-20(26-17)14-6-10-25-11-7-14;/h1-3,13-14,16H,4-12H2,(H,21,24);1H
InChIKeyZLRAPDBRXSFVPF-UHFFFAOYSA-N
MW391.90 g/mol
LogP2.97
Rot. Bonds3

About N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(oxan-4-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride

N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(oxan-4-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride (PubChem CID 68998556) has the molecular formula C20H26ClN3O3 and a molecular weight of 391.90 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(oxan-4-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-2-(oxan-4-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride
PubChem CID68998556
Molecular FormulaC20H26ClN3O3
Molecular Weight391.90 g/mol
Exact Mass391.17
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-2-(oxan-4-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride
SMILESCl.O=C(NC1CN2CCC1CC2)c1cccc2oc(C3CCOCC3)nc12
InChIInChI=1S/C20H25N3O3.ClH/c24-19(21-16-12-23-8-4-13(16)5-9-23)15-2-1-3-17-18(15)22-20(26-17)14-6-10-25-11-7-14;/h1-3,13-14,16H,4-12H2,(H,21,24);1H
InChIKeyZLRAPDBRXSFVPF-UHFFFAOYSA-N
XLogP2.97
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(oxan-4-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(oxan-4-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(oxan-4-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride (CID 68998556) is N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(oxan-4-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(oxan-4-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(oxan-4-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride is Cl.O=C(NC1CN2CCC1CC2)c1cccc2oc(C3CCOCC3)nc12.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(oxan-4-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride?
The InChIKey is ZLRAPDBRXSFVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3.ClH/c24-19(21-16-12-23-8-4-13(16)5-9-23)15-2-1-3-17-18(15)22-20(26-17)14-6-10-25-11-7-14;/h1-3,13-14,16H,4-12H2,(H,21,24);1H.
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(oxan-4-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride?
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(oxan-4-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride has a molecular weight of 391.90 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(oxan-4-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 68998556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).