2-[(2S,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide

C26H37N5O2 — CID 91501609

About 2-[(2S,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide

2-[(2S,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide (PubChem CID 91501609) has the molecular formula C26H37N5O2 and a molecular weight of 451.62 g/mol. Its IUPAC name is 2-[(2S,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(2S,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide
• PubChem CID: 91501609
• Molecular Formula: C26H37N5O2
• Molecular Weight: 451.62 g/mol
• Exact Mass: 451.29
• IUPAC Name: 2-[(2S,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide
• SMILES: C=CCN1C[C@H](C)N(c2nc3c(C(=O)NC4CC5CCCC(C4)N5C)cccc3o2)C[C@@H]1C
• InChI: InChI=1S/C26H37N5O2/c1-5-12-30-15-18(3)31(16-17(30)2)26-28-24-22(10-7-11-23(24)33-26)25(32)27-19-13-20-8-6-9-21(14-19)29(20)4/h5,7,10-11,17-21H,1,6,8-9,12-16H2,2-4H3,(H,27,32)/t17-,18-,19?,20?,21?/m0/s1
• InChIKey: JPYHDRGYIDRXLT-UZHDEVBASA-N
• XLogP: 3.66
• TPSA: 64.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.62
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide?

The IUPAC name of 2-[(2S,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide (CID 91501609) is 2-[(2S,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide.

What is the SMILES notation for 2-[(2S,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide?

The canonical SMILES for 2-[(2S,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide is C=CCN1C[C@H](C)N(c2nc3c(C(=O)NC4CC5CCCC(C4)N5C)cccc3o2)C[C@@H]1C.

What is the InChIKey of 2-[(2S,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide?

The InChIKey is JPYHDRGYIDRXLT-UZHDEVBASA-N. The full InChI is InChI=1S/C26H37N5O2/c1-5-12-30-15-18(3)31(16-17(30)2)26-28-24-22(10-7-11-23(24)33-26)25(32)27-19-13-20-8-6-9-21(14-19)29(20)4/h5,7,10-11,17-21H,1,6,8-9,12-16H2,2-4H3,(H,27,32)/t17-,18-,19?,20?,21?/m0/s1.

What are the key properties of 2-[(2S,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide?

2-[(2S,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide has a molecular weight of 451.62 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide is sourced from PubChem (CID 91501609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).