5-[(3R)-dithiolan-3-yl]-1-[(3R)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]pentan-1-one

C23H31N3O2S2 — CID 100671891

About 5-[(3R)-dithiolan-3-yl]-1-[(3R)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]pentan-1-one

5-[(3R)-dithiolan-3-yl]-1-[(3R)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]pentan-1-one (PubChem CID 100671891) has the molecular formula C23H31N3O2S2 and a molecular weight of 445.65 g/mol. Its IUPAC name is 5-[(3R)-dithiolan-3-yl]-1-[(3R)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]pentan-1-one.

Molecular Properties

• Compound Name: 5-[(3R)-dithiolan-3-yl]-1-[(3R)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]pentan-1-one
• PubChem CID: 100671891
• Molecular Formula: C23H31N3O2S2
• Molecular Weight: 445.65 g/mol
• Exact Mass: 445.19
• IUPAC Name: 5-[(3R)-dithiolan-3-yl]-1-[(3R)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]pentan-1-one
• SMILES: Cc1ccccc1-c1noc(C[C@H]2CCCN(C(=O)CCCC[C@@H]3CCSS3)C2)n1
• InChI: InChI=1S/C23H31N3O2S2/c1-17-7-2-4-10-20(17)23-24-21(28-25-23)15-18-8-6-13-26(16-18)22(27)11-5-3-9-19-12-14-29-30-19/h2,4,7,10,18-19H,3,5-6,8-9,11-16H2,1H3/t18-,19-/m1/s1
• InChIKey: LZSRQOPGYHOICS-RTBURBONSA-N
• XLogP: 5.54
• TPSA: 59.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.65
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-dithiolan-3-yl]-1-[(3R)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]pentan-1-one?

The IUPAC name of 5-[(3R)-dithiolan-3-yl]-1-[(3R)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]pentan-1-one (CID 100671891) is 5-[(3R)-dithiolan-3-yl]-1-[(3R)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]pentan-1-one.

What is the SMILES notation for 5-[(3R)-dithiolan-3-yl]-1-[(3R)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]pentan-1-one?

The canonical SMILES for 5-[(3R)-dithiolan-3-yl]-1-[(3R)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]pentan-1-one is Cc1ccccc1-c1noc(C[C@H]2CCCN(C(=O)CCCC[C@@H]3CCSS3)C2)n1.

What is the InChIKey of 5-[(3R)-dithiolan-3-yl]-1-[(3R)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]pentan-1-one?

The InChIKey is LZSRQOPGYHOICS-RTBURBONSA-N. The full InChI is InChI=1S/C23H31N3O2S2/c1-17-7-2-4-10-20(17)23-24-21(28-25-23)15-18-8-6-13-26(16-18)22(27)11-5-3-9-19-12-14-29-30-19/h2,4,7,10,18-19H,3,5-6,8-9,11-16H2,1H3/t18-,19-/m1/s1.

What are the key properties of 5-[(3R)-dithiolan-3-yl]-1-[(3R)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]pentan-1-one?

5-[(3R)-dithiolan-3-yl]-1-[(3R)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]pentan-1-one has a molecular weight of 445.65 g/mol, XLogP of 5.54, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R)-dithiolan-3-yl]-1-[(3R)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]pentan-1-one is sourced from PubChem (CID 100671891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).