3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione

C19H21N3O3S2 — CID 9285326

About 3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione

3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione (PubChem CID 9285326) has the molecular formula C19H21N3O3S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione.

Molecular Properties

• Compound Name: 3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione
• PubChem CID: 9285326
• Molecular Formula: C19H21N3O3S2
• Molecular Weight: 403.53 g/mol
• Exact Mass: 403.10
• IUPAC Name: 3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione
• SMILES: COc1ccc(OC)c([C@H]2CCCN2Cn2nc(-c3cccs3)oc2=S)c1
• InChI: InChI=1S/C19H21N3O3S2/c1-23-13-7-8-16(24-2)14(11-13)15-5-3-9-21(15)12-22-19(26)25-18(20-22)17-6-4-10-27-17/h4,6-8,10-11,15H,3,5,9,12H2,1-2H3/t15-/m1/s1
• InChIKey: VENWVTVNPZNPAB-OAHLLOKOSA-N
• XLogP: 4.75
• TPSA: 52.66 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.53
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione?

The IUPAC name of 3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione (CID 9285326) is 3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione.

What is the SMILES notation for 3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione?

The canonical SMILES for 3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione is COc1ccc(OC)c([C@H]2CCCN2Cn2nc(-c3cccs3)oc2=S)c1.

What is the InChIKey of 3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione?

The InChIKey is VENWVTVNPZNPAB-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H21N3O3S2/c1-23-13-7-8-16(24-2)14(11-13)15-5-3-9-21(15)12-22-19(26)25-18(20-22)17-6-4-10-27-17/h4,6-8,10-11,15H,3,5,9,12H2,1-2H3/t15-/m1/s1.

What are the key properties of 3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione?

3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione has a molecular weight of 403.53 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 9285326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).