2-[(3R)-oxan-3-yl]-2-[(6R)-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide

C19H20F3N3O2S — CID 162446447

About 2-[(3R)-oxan-3-yl]-2-[(6R)-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide

2-[(3R)-oxan-3-yl]-2-[(6R)-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide (PubChem CID 162446447) has the molecular formula C19H20F3N3O2S and a molecular weight of 411.45 g/mol. Its IUPAC name is 2-[(3R)-oxan-3-yl]-2-[(6R)-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3R)-oxan-3-yl]-2-[(6R)-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide
• PubChem CID: 162446447
• Molecular Formula: C19H20F3N3O2S
• Molecular Weight: 411.45 g/mol
• Exact Mass: 411.12
• IUPAC Name: 2-[(3R)-oxan-3-yl]-2-[(6R)-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide
• SMILES: NC(=O)C(c1[nH]c(=S)n2c1C[C@H](c1c(F)ccc(F)c1F)C2)[C@H]1CCCOC1
• InChI: InChI=1S/C19H20F3N3O2S/c20-11-3-4-12(21)16(22)14(11)10-6-13-17(24-19(28)25(13)7-10)15(18(23)26)9-2-1-5-27-8-9/h3-4,9-10,15H,1-2,5-8H2,(H2,23,26)(H,24,28)/t9-,10-,15?/m0/s1
• InChIKey: BIKHNLXKRODYPP-WUAMPTBBSA-N
• XLogP: 3.30
• TPSA: 73.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.45
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-oxan-3-yl]-2-[(6R)-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide?

The IUPAC name of 2-[(3R)-oxan-3-yl]-2-[(6R)-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide (CID 162446447) is 2-[(3R)-oxan-3-yl]-2-[(6R)-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide.

What is the SMILES notation for 2-[(3R)-oxan-3-yl]-2-[(6R)-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide?

The canonical SMILES for 2-[(3R)-oxan-3-yl]-2-[(6R)-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide is NC(=O)C(c1[nH]c(=S)n2c1C[C@H](c1c(F)ccc(F)c1F)C2)[C@H]1CCCOC1.

What is the InChIKey of 2-[(3R)-oxan-3-yl]-2-[(6R)-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide?

The InChIKey is BIKHNLXKRODYPP-WUAMPTBBSA-N. The full InChI is InChI=1S/C19H20F3N3O2S/c20-11-3-4-12(21)16(22)14(11)10-6-13-17(24-19(28)25(13)7-10)15(18(23)26)9-2-1-5-27-8-9/h3-4,9-10,15H,1-2,5-8H2,(H2,23,26)(H,24,28)/t9-,10-,15?/m0/s1.

What are the key properties of 2-[(3R)-oxan-3-yl]-2-[(6R)-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide?

2-[(3R)-oxan-3-yl]-2-[(6R)-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide has a molecular weight of 411.45 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-oxan-3-yl]-2-[(6R)-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide is sourced from PubChem (CID 162446447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).