(1S,3S,5R)-N-(4-chloro-3-cyclopentylphenyl)-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide

C22H27ClN4O2 — CID 176941381

About (1S,3S,5R)-N-(4-chloro-3-cyclopentylphenyl)-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide

(1S,3S,5R)-N-(4-chloro-3-cyclopentylphenyl)-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide (PubChem CID 176941381) has the molecular formula C22H27ClN4O2 and a molecular weight of 414.94 g/mol. Its IUPAC name is (1S,3S,5R)-N-(4-chloro-3-cyclopentylphenyl)-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide.

Molecular Properties

• Compound Name: (1S,3S,5R)-N-(4-chloro-3-cyclopentylphenyl)-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
• PubChem CID: 176941381
• Molecular Formula: C22H27ClN4O2
• Molecular Weight: 414.94 g/mol
• Exact Mass: 414.18
• IUPAC Name: (1S,3S,5R)-N-(4-chloro-3-cyclopentylphenyl)-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
• SMILES: Cc1nnc([C@]23C[C@@H](C)C[C@H](C2)N3C(=O)Nc2ccc(Cl)c(C3CCCC3)c2)o1
• InChI: InChI=1S/C22H27ClN4O2/c1-13-9-17-12-22(11-13,20-26-25-14(2)29-20)27(17)21(28)24-16-7-8-19(23)18(10-16)15-5-3-4-6-15/h7-8,10,13,15,17H,3-6,9,11-12H2,1-2H3,(H,24,28)/t13-,17+,22-/m0/s1
• InChIKey: SOYOUTSTFWTXMY-GZOOOWMASA-N
• XLogP: 5.62
• TPSA: 71.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.94
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5R)-N-(4-chloro-3-cyclopentylphenyl)-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide?

The IUPAC name of (1S,3S,5R)-N-(4-chloro-3-cyclopentylphenyl)-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide (CID 176941381) is (1S,3S,5R)-N-(4-chloro-3-cyclopentylphenyl)-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide.

What is the SMILES notation for (1S,3S,5R)-N-(4-chloro-3-cyclopentylphenyl)-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide?

The canonical SMILES for (1S,3S,5R)-N-(4-chloro-3-cyclopentylphenyl)-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide is Cc1nnc([C@]23C[C@@H](C)C[C@H](C2)N3C(=O)Nc2ccc(Cl)c(C3CCCC3)c2)o1.

What is the InChIKey of (1S,3S,5R)-N-(4-chloro-3-cyclopentylphenyl)-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide?

The InChIKey is SOYOUTSTFWTXMY-GZOOOWMASA-N. The full InChI is InChI=1S/C22H27ClN4O2/c1-13-9-17-12-22(11-13,20-26-25-14(2)29-20)27(17)21(28)24-16-7-8-19(23)18(10-16)15-5-3-4-6-15/h7-8,10,13,15,17H,3-6,9,11-12H2,1-2H3,(H,24,28)/t13-,17+,22-/m0/s1.

What are the key properties of (1S,3S,5R)-N-(4-chloro-3-cyclopentylphenyl)-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide?

(1S,3S,5R)-N-(4-chloro-3-cyclopentylphenyl)-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide has a molecular weight of 414.94 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,5R)-N-(4-chloro-3-cyclopentylphenyl)-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide is sourced from PubChem (CID 176941381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).