N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-(azepan-1-yl)acetamide

C19H31N5O4S — CID 146072978

About N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-(azepan-1-yl)acetamide

N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-(azepan-1-yl)acetamide (PubChem CID 146072978) has the molecular formula C19H31N5O4S and a molecular weight of 425.56 g/mol. Its IUPAC name is N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-(azepan-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-(azepan-1-yl)acetamide
• PubChem CID: 146072978
• Molecular Formula: C19H31N5O4S
• Molecular Weight: 425.56 g/mol
• Exact Mass: 425.21
• IUPAC Name: N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-(azepan-1-yl)acetamide
• SMILES: Cc1noc([C@]23C[C@H](NC(=O)CN4CCCCCC4)C[C@H]2CN(S(C)(=O)=O)C3)n1
• InChI: InChI=1S/C19H31N5O4S/c1-14-20-18(28-22-14)19-10-16(9-15(19)11-24(13-19)29(2,26)27)21-17(25)12-23-7-5-3-4-6-8-23/h15-16H,3-13H2,1-2H3,(H,21,25)/t15-,16+,19-/m0/s1
• InChIKey: MLGBBBWKLJDNOF-FCEWJHQRSA-N
• XLogP: 0.66
• TPSA: 108.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.56
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-(azepan-1-yl)acetamide?

The IUPAC name of N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-(azepan-1-yl)acetamide (CID 146072978) is N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-(azepan-1-yl)acetamide.

What is the SMILES notation for N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-(azepan-1-yl)acetamide?

The canonical SMILES for N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-(azepan-1-yl)acetamide is Cc1noc([C@]23C[C@H](NC(=O)CN4CCCCCC4)C[C@H]2CN(S(C)(=O)=O)C3)n1.

What is the InChIKey of N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-(azepan-1-yl)acetamide?

The InChIKey is MLGBBBWKLJDNOF-FCEWJHQRSA-N. The full InChI is InChI=1S/C19H31N5O4S/c1-14-20-18(28-22-14)19-10-16(9-15(19)11-24(13-19)29(2,26)27)21-17(25)12-23-7-5-3-4-6-8-23/h15-16H,3-13H2,1-2H3,(H,21,25)/t15-,16+,19-/m0/s1.

What are the key properties of N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-(azepan-1-yl)acetamide?

N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-(azepan-1-yl)acetamide has a molecular weight of 425.56 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-(azepan-1-yl)acetamide is sourced from PubChem (CID 146072978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).