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

C20H27N5O2 — CID 66874655

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

N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole-4-carboxamide (PubChem CID 66874655) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole-4-carboxamide
• PubChem CID: 66874655
• Molecular Formula: C20H27N5O2
• Molecular Weight: 369.47 g/mol
• Exact Mass: 369.22
• IUPAC Name: N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole-4-carboxamide
• SMILES: C[C@H]1CNCCN1c1nc2c(C(=O)NC3CN4CCC3CC4)cccc2o1
• InChI: InChI=1S/C20H27N5O2/c1-13-11-21-7-10-25(13)20-23-18-15(3-2-4-17(18)27-20)19(26)22-16-12-24-8-5-14(16)6-9-24/h2-4,13-14,16,21H,5-12H2,1H3,(H,22,26)/t13-,16?/m0/s1
• InChIKey: WONKUWKOHJECCD-KNVGNIICSA-N
• XLogP: 1.45
• TPSA: 73.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.47
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole-4-carboxamide?

The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole-4-carboxamide (CID 66874655) is N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole-4-carboxamide.

What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole-4-carboxamide?

The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole-4-carboxamide is C[C@H]1CNCCN1c1nc2c(C(=O)NC3CN4CCC3CC4)cccc2o1.

What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole-4-carboxamide?

The InChIKey is WONKUWKOHJECCD-KNVGNIICSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-13-11-21-7-10-25(13)20-23-18-15(3-2-4-17(18)27-20)19(26)22-16-12-24-8-5-14(16)6-9-24/h2-4,13-14,16,21H,5-12H2,1H3,(H,22,26)/t13-,16?/m0/s1.

What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole-4-carboxamide?

N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole-4-carboxamide has a molecular weight of 369.47 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole-4-carboxamide is sourced from PubChem (CID 66874655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).