4-acetamido-N-[3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]benzamide

C23H29N5O4 — CID 171142932

About 4-acetamido-N-[3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]benzamide

4-acetamido-N-[3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]benzamide (PubChem CID 171142932) has the molecular formula C23H29N5O4 and a molecular weight of 439.52 g/mol. Its IUPAC name is 4-acetamido-N-[3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]benzamide.

Molecular Properties

• Compound Name: 4-acetamido-N-[3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]benzamide
• PubChem CID: 171142932
• Molecular Formula: C23H29N5O4
• Molecular Weight: 439.52 g/mol
• Exact Mass: 439.22
• IUPAC Name: 4-acetamido-N-[3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]benzamide
• SMILES: CC(=O)Nc1ccc(C(=O)NC2CC3CN(C(=O)C(C)C)CC3(c3nc(C)no3)C2)cc1
• InChI: InChI=1S/C23H29N5O4/c1-13(2)21(31)28-11-17-9-19(10-23(17,12-28)22-24-14(3)27-32-22)26-20(30)16-5-7-18(8-6-16)25-15(4)29/h5-8,13,17,19H,9-12H2,1-4H3,(H,25,29)(H,26,30)
• InChIKey: JUQFZLCNURXBOE-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 117.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.52
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]benzamide?

The IUPAC name of 4-acetamido-N-[3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]benzamide (CID 171142932) is 4-acetamido-N-[3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]benzamide.

What is the SMILES notation for 4-acetamido-N-[3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]benzamide?

The canonical SMILES for 4-acetamido-N-[3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]benzamide is CC(=O)Nc1ccc(C(=O)NC2CC3CN(C(=O)C(C)C)CC3(c3nc(C)no3)C2)cc1.

What is the InChIKey of 4-acetamido-N-[3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]benzamide?

The InChIKey is JUQFZLCNURXBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4/c1-13(2)21(31)28-11-17-9-19(10-23(17,12-28)22-24-14(3)27-32-22)26-20(30)16-5-7-18(8-6-16)25-15(4)29/h5-8,13,17,19H,9-12H2,1-4H3,(H,25,29)(H,26,30).

What are the key properties of 4-acetamido-N-[3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]benzamide?

4-acetamido-N-[3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]benzamide has a molecular weight of 439.52 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetamido-N-[3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]benzamide is sourced from PubChem (CID 171142932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).