2-(4-ethylsulfonylphenyl)-N-[4-propan-2-yl-5-[5-(trifluoromethyl)pyrazin-2-yl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide

C23H24F3N5O3S2 — CID 134171051

About 2-(4-ethylsulfonylphenyl)-N-[4-propan-2-yl-5-[5-(trifluoromethyl)pyrazin-2-yl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide

2-(4-ethylsulfonylphenyl)-N-[4-propan-2-yl-5-[5-(trifluoromethyl)pyrazin-2-yl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide (PubChem CID 134171051) has the molecular formula C23H24F3N5O3S2 and a molecular weight of 539.61 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[4-propan-2-yl-5-[5-(trifluoromethyl)pyrazin-2-yl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(4-ethylsulfonylphenyl)-N-[4-propan-2-yl-5-[5-(trifluoromethyl)pyrazin-2-yl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide
• PubChem CID: 134171051
• Molecular Formula: C23H24F3N5O3S2
• Molecular Weight: 539.61 g/mol
• Exact Mass: 539.13
• IUPAC Name: 2-(4-ethylsulfonylphenyl)-N-[4-propan-2-yl-5-[5-(trifluoromethyl)pyrazin-2-yl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide
• SMILES: CCS(=O)(=O)c1ccc(CC(=O)Nc2nc3c(s2)CN(c2cnc(C(F)(F)F)cn2)C3C(C)C)cc1
• InChI: InChI=1S/C23H24F3N5O3S2/c1-4-36(33,34)15-7-5-14(6-8-15)9-19(32)29-22-30-20-16(35-22)12-31(21(20)13(2)3)18-11-27-17(10-28-18)23(24,25)26/h5-8,10-11,13,21H,4,9,12H2,1-3H3,(H,29,30,32)
• InChIKey: LNGLBDIRMMBGOF-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 105.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.61
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[4-propan-2-yl-5-[5-(trifluoromethyl)pyrazin-2-yl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide?

The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[4-propan-2-yl-5-[5-(trifluoromethyl)pyrazin-2-yl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide (CID 134171051) is 2-(4-ethylsulfonylphenyl)-N-[4-propan-2-yl-5-[5-(trifluoromethyl)pyrazin-2-yl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide.

What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-N-[4-propan-2-yl-5-[5-(trifluoromethyl)pyrazin-2-yl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide?

The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[4-propan-2-yl-5-[5-(trifluoromethyl)pyrazin-2-yl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2nc3c(s2)CN(c2cnc(C(F)(F)F)cn2)C3C(C)C)cc1.

What is the InChIKey of 2-(4-ethylsulfonylphenyl)-N-[4-propan-2-yl-5-[5-(trifluoromethyl)pyrazin-2-yl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide?

The InChIKey is LNGLBDIRMMBGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O3S2/c1-4-36(33,34)15-7-5-14(6-8-15)9-19(32)29-22-30-20-16(35-22)12-31(21(20)13(2)3)18-11-27-17(10-28-18)23(24,25)26/h5-8,10-11,13,21H,4,9,12H2,1-3H3,(H,29,30,32).

What are the key properties of 2-(4-ethylsulfonylphenyl)-N-[4-propan-2-yl-5-[5-(trifluoromethyl)pyrazin-2-yl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide?

2-(4-ethylsulfonylphenyl)-N-[4-propan-2-yl-5-[5-(trifluoromethyl)pyrazin-2-yl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide has a molecular weight of 539.61 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethylsulfonylphenyl)-N-[4-propan-2-yl-5-[5-(trifluoromethyl)pyrazin-2-yl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide is sourced from PubChem (CID 134171051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).