5-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine

C22H28N4OS — CID 135767658

About 5-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine

5-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135767658) has the molecular formula C22H28N4OS and a molecular weight of 396.56 g/mol. Its IUPAC name is 5-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

• Compound Name: 5-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
• PubChem CID: 135767658
• Molecular Formula: C22H28N4OS
• Molecular Weight: 396.56 g/mol
• Exact Mass: 396.20
• IUPAC Name: 5-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
• SMILES: Cc1cc(C2=NN/C(=N/C[C@H]3CCCO3)SC2)c(C)n1CCc1ccccc1
• InChI: InChI=1S/C22H28N4OS/c1-16-13-20(17(2)26(16)11-10-18-7-4-3-5-8-18)21-15-28-22(25-24-21)23-14-19-9-6-12-27-19/h3-5,7-8,13,19H,6,9-12,14-15H2,1-2H3,(H,23,25)/t19-/m1/s1
• InChIKey: OXRSDQUXSSPOFO-LJQANCHMSA-N
• XLogP: 3.92
• TPSA: 50.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.56
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?

The IUPAC name of 5-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135767658) is 5-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine.

What is the SMILES notation for 5-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?

The canonical SMILES for 5-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine is Cc1cc(C2=NN/C(=N/C[C@H]3CCCO3)SC2)c(C)n1CCc1ccccc1.

What is the InChIKey of 5-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?

The InChIKey is OXRSDQUXSSPOFO-LJQANCHMSA-N. The full InChI is InChI=1S/C22H28N4OS/c1-16-13-20(17(2)26(16)11-10-18-7-4-3-5-8-18)21-15-28-22(25-24-21)23-14-19-9-6-12-27-19/h3-5,7-8,13,19H,6,9-12,14-15H2,1-2H3,(H,23,25)/t19-/m1/s1.

What are the key properties of 5-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?

5-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 396.56 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135767658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).