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

C26H34F3N3O3S2 — CID 87056363

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

2-(4-ethylsulfonylphenyl)-N-[(4S)-4-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide (PubChem CID 87056363) has the molecular formula C26H34F3N3O3S2 and a molecular weight of 557.70 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[(4S)-4-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(4-ethylsulfonylphenyl)-N-[(4S)-4-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide
• PubChem CID: 87056363
• Molecular Formula: C26H34F3N3O3S2
• Molecular Weight: 557.70 g/mol
• Exact Mass: 557.20
• IUPAC Name: 2-(4-ethylsulfonylphenyl)-N-[(4S)-4-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide
• SMILES: CCS(=O)(=O)c1ccc(CC(=O)Nc2nc3c(s2)CN(CC2CCC(C(F)(F)F)CC2)[C@H]3C(C)C)cc1
• InChI: InChI=1S/C26H34F3N3O3S2/c1-4-37(34,35)20-11-7-17(8-12-20)13-22(33)30-25-31-23-21(36-25)15-32(24(23)16(2)3)14-18-5-9-19(10-6-18)26(27,28)29/h7-8,11-12,16,18-19,24H,4-6,9-10,13-15H2,1-3H3,(H,30,31,33)/t18?,19?,24-/m0/s1
• InChIKey: QNAVDNBVFHSUJY-MORLXBONSA-N
• XLogP: 6.00
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.70
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[(4S)-4-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide (CID 87056363) is 2-(4-ethylsulfonylphenyl)-N-[(4S)-4-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide.

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

The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[(4S)-4-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2nc3c(s2)CN(CC2CCC(C(F)(F)F)CC2)[C@H]3C(C)C)cc1.

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

The InChIKey is QNAVDNBVFHSUJY-MORLXBONSA-N. The full InChI is InChI=1S/C26H34F3N3O3S2/c1-4-37(34,35)20-11-7-17(8-12-20)13-22(33)30-25-31-23-21(36-25)15-32(24(23)16(2)3)14-18-5-9-19(10-6-18)26(27,28)29/h7-8,11-12,16,18-19,24H,4-6,9-10,13-15H2,1-3H3,(H,30,31,33)/t18?,19?,24-/m0/s1.

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

2-(4-ethylsulfonylphenyl)-N-[(4S)-4-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide has a molecular weight of 557.70 g/mol, XLogP of 6.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethylsulfonylphenyl)-N-[(4S)-4-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide is sourced from PubChem (CID 87056363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).