2-[(2S)-4-benzyl-2-methylpiperazin-1-yl]-N-(9-methyl-3-bicyclo[3.3.1]nonanyl)-1,3-benzoxazole-4-carboxamide

C30H38N4O2 — CID 143625801

About 2-[(2S)-4-benzyl-2-methylpiperazin-1-yl]-N-(9-methyl-3-bicyclo[3.3.1]nonanyl)-1,3-benzoxazole-4-carboxamide

2-[(2S)-4-benzyl-2-methylpiperazin-1-yl]-N-(9-methyl-3-bicyclo[3.3.1]nonanyl)-1,3-benzoxazole-4-carboxamide (PubChem CID 143625801) has the molecular formula C30H38N4O2 and a molecular weight of 486.66 g/mol. Its IUPAC name is 2-[(2S)-4-benzyl-2-methylpiperazin-1-yl]-N-(9-methyl-3-bicyclo[3.3.1]nonanyl)-1,3-benzoxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(2S)-4-benzyl-2-methylpiperazin-1-yl]-N-(9-methyl-3-bicyclo[3.3.1]nonanyl)-1,3-benzoxazole-4-carboxamide
• PubChem CID: 143625801
• Molecular Formula: C30H38N4O2
• Molecular Weight: 486.66 g/mol
• Exact Mass: 486.30
• IUPAC Name: 2-[(2S)-4-benzyl-2-methylpiperazin-1-yl]-N-(9-methyl-3-bicyclo[3.3.1]nonanyl)-1,3-benzoxazole-4-carboxamide
• SMILES: CC1C2CCCC1CC(NC(=O)c1cccc3oc(N4CCN(Cc5ccccc5)C[C@@H]4C)nc13)C2
• InChI: InChI=1S/C30H38N4O2/c1-20-18-33(19-22-8-4-3-5-9-22)14-15-34(20)30-32-28-26(12-7-13-27(28)36-30)29(35)31-25-16-23-10-6-11-24(17-25)21(23)2/h3-5,7-9,12-13,20-21,23-25H,6,10-11,14-19H2,1-2H3,(H,31,35)/t20-,21?,23?,24?,25?/m0/s1
• InChIKey: IBJWCKRQKJLQDW-HGNOCSEHSA-N
• XLogP: 5.48
• TPSA: 61.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.66
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-benzyl-2-methylpiperazin-1-yl]-N-(9-methyl-3-bicyclo[3.3.1]nonanyl)-1,3-benzoxazole-4-carboxamide?

The IUPAC name of 2-[(2S)-4-benzyl-2-methylpiperazin-1-yl]-N-(9-methyl-3-bicyclo[3.3.1]nonanyl)-1,3-benzoxazole-4-carboxamide (CID 143625801) is 2-[(2S)-4-benzyl-2-methylpiperazin-1-yl]-N-(9-methyl-3-bicyclo[3.3.1]nonanyl)-1,3-benzoxazole-4-carboxamide.

What is the SMILES notation for 2-[(2S)-4-benzyl-2-methylpiperazin-1-yl]-N-(9-methyl-3-bicyclo[3.3.1]nonanyl)-1,3-benzoxazole-4-carboxamide?

The canonical SMILES for 2-[(2S)-4-benzyl-2-methylpiperazin-1-yl]-N-(9-methyl-3-bicyclo[3.3.1]nonanyl)-1,3-benzoxazole-4-carboxamide is CC1C2CCCC1CC(NC(=O)c1cccc3oc(N4CCN(Cc5ccccc5)C[C@@H]4C)nc13)C2.

What is the InChIKey of 2-[(2S)-4-benzyl-2-methylpiperazin-1-yl]-N-(9-methyl-3-bicyclo[3.3.1]nonanyl)-1,3-benzoxazole-4-carboxamide?

The InChIKey is IBJWCKRQKJLQDW-HGNOCSEHSA-N. The full InChI is InChI=1S/C30H38N4O2/c1-20-18-33(19-22-8-4-3-5-9-22)14-15-34(20)30-32-28-26(12-7-13-27(28)36-30)29(35)31-25-16-23-10-6-11-24(17-25)21(23)2/h3-5,7-9,12-13,20-21,23-25H,6,10-11,14-19H2,1-2H3,(H,31,35)/t20-,21?,23?,24?,25?/m0/s1.

What are the key properties of 2-[(2S)-4-benzyl-2-methylpiperazin-1-yl]-N-(9-methyl-3-bicyclo[3.3.1]nonanyl)-1,3-benzoxazole-4-carboxamide?

2-[(2S)-4-benzyl-2-methylpiperazin-1-yl]-N-(9-methyl-3-bicyclo[3.3.1]nonanyl)-1,3-benzoxazole-4-carboxamide has a molecular weight of 486.66 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-benzyl-2-methylpiperazin-1-yl]-N-(9-methyl-3-bicyclo[3.3.1]nonanyl)-1,3-benzoxazole-4-carboxamide is sourced from PubChem (CID 143625801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).