5-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-[(2S,6S)-2,4,6-trimethyl-3-oxopiperazin-1-yl]-1,3-benzoxazole-4-carboxamide

C24H33N5O3 — CID 159288456

About 5-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-[(2S,6S)-2,4,6-trimethyl-3-oxopiperazin-1-yl]-1,3-benzoxazole-4-carboxamide

5-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-[(2S,6S)-2,4,6-trimethyl-3-oxopiperazin-1-yl]-1,3-benzoxazole-4-carboxamide (PubChem CID 159288456) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is 5-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-[(2S,6S)-2,4,6-trimethyl-3-oxopiperazin-1-yl]-1,3-benzoxazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-[(2S,6S)-2,4,6-trimethyl-3-oxopiperazin-1-yl]-1,3-benzoxazole-4-carboxamide
• PubChem CID: 159288456
• Molecular Formula: C24H33N5O3
• Molecular Weight: 439.56 g/mol
• Exact Mass: 439.26
• IUPAC Name: 5-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-[(2S,6S)-2,4,6-trimethyl-3-oxopiperazin-1-yl]-1,3-benzoxazole-4-carboxamide
• SMILES: C[C@H]1CN(C)C(=O)[C@H](C)N1c1nc2c(C(N)=O)c(C3CC4CCCC(C3)N4C)ccc2o1
• InChI: InChI=1S/C24H33N5O3/c1-13-12-27(3)23(31)14(2)29(13)24-26-21-19(32-24)9-8-18(20(21)22(25)30)15-10-16-6-5-7-17(11-15)28(16)4/h8-9,13-17H,5-7,10-12H2,1-4H3,(H2,25,30)/t13-,14-,15?,16?,17?/m0/s1
• InChIKey: XUSIEDZAOQVZPP-PENGNTFPSA-N
• XLogP: 2.71
• TPSA: 95.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.56
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-[(2S,6S)-2,4,6-trimethyl-3-oxopiperazin-1-yl]-1,3-benzoxazole-4-carboxamide?

The IUPAC name of 5-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-[(2S,6S)-2,4,6-trimethyl-3-oxopiperazin-1-yl]-1,3-benzoxazole-4-carboxamide (CID 159288456) is 5-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-[(2S,6S)-2,4,6-trimethyl-3-oxopiperazin-1-yl]-1,3-benzoxazole-4-carboxamide.

What is the SMILES notation for 5-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-[(2S,6S)-2,4,6-trimethyl-3-oxopiperazin-1-yl]-1,3-benzoxazole-4-carboxamide?

The canonical SMILES for 5-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-[(2S,6S)-2,4,6-trimethyl-3-oxopiperazin-1-yl]-1,3-benzoxazole-4-carboxamide is C[C@H]1CN(C)C(=O)[C@H](C)N1c1nc2c(C(N)=O)c(C3CC4CCCC(C3)N4C)ccc2o1.

What is the InChIKey of 5-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-[(2S,6S)-2,4,6-trimethyl-3-oxopiperazin-1-yl]-1,3-benzoxazole-4-carboxamide?

The InChIKey is XUSIEDZAOQVZPP-PENGNTFPSA-N. The full InChI is InChI=1S/C24H33N5O3/c1-13-12-27(3)23(31)14(2)29(13)24-26-21-19(32-24)9-8-18(20(21)22(25)30)15-10-16-6-5-7-17(11-15)28(16)4/h8-9,13-17H,5-7,10-12H2,1-4H3,(H2,25,30)/t13-,14-,15?,16?,17?/m0/s1.

What are the key properties of 5-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-[(2S,6S)-2,4,6-trimethyl-3-oxopiperazin-1-yl]-1,3-benzoxazole-4-carboxamide?

5-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-[(2S,6S)-2,4,6-trimethyl-3-oxopiperazin-1-yl]-1,3-benzoxazole-4-carboxamide has a molecular weight of 439.56 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-[(2S,6S)-2,4,6-trimethyl-3-oxopiperazin-1-yl]-1,3-benzoxazole-4-carboxamide is sourced from PubChem (CID 159288456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).