(4S)-N-[(4-ethylsulfonylphenyl)methyl]-4-propan-2-yl-5-[[4-(trifluoromethyl)phenyl]methyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide

C26H28F3N3O3S2 — CID 134170876

About (4S)-N-[(4-ethylsulfonylphenyl)methyl]-4-propan-2-yl-5-[[4-(trifluoromethyl)phenyl]methyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide

(4S)-N-[(4-ethylsulfonylphenyl)methyl]-4-propan-2-yl-5-[[4-(trifluoromethyl)phenyl]methyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide (PubChem CID 134170876) has the molecular formula C26H28F3N3O3S2 and a molecular weight of 551.66 g/mol. Its IUPAC name is (4S)-N-[(4-ethylsulfonylphenyl)methyl]-4-propan-2-yl-5-[[4-(trifluoromethyl)phenyl]methyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide.

Molecular Properties

• Compound Name: (4S)-N-[(4-ethylsulfonylphenyl)methyl]-4-propan-2-yl-5-[[4-(trifluoromethyl)phenyl]methyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide
• PubChem CID: 134170876
• Molecular Formula: C26H28F3N3O3S2
• Molecular Weight: 551.66 g/mol
• Exact Mass: 551.15
• IUPAC Name: (4S)-N-[(4-ethylsulfonylphenyl)methyl]-4-propan-2-yl-5-[[4-(trifluoromethyl)phenyl]methyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide
• SMILES: CCS(=O)(=O)c1ccc(CNC(=O)c2nc3c(s2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)cc1
• InChI: InChI=1S/C26H28F3N3O3S2/c1-4-37(34,35)20-11-7-17(8-12-20)13-30-24(33)25-31-22-21(36-25)15-32(23(22)16(2)3)14-18-5-9-19(10-6-18)26(27,28)29/h5-12,16,23H,4,13-15H2,1-3H3,(H,30,33)/t23-/m0/s1
• InChIKey: GCZKEOPBFRXPQO-QHCPKHFHSA-N
• XLogP: 5.60
• 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	551.66
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4S)-N-[(4-ethylsulfonylphenyl)methyl]-4-propan-2-yl-5-[[4-(trifluoromethyl)phenyl]methyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide (CID 134170876) is (4S)-N-[(4-ethylsulfonylphenyl)methyl]-4-propan-2-yl-5-[[4-(trifluoromethyl)phenyl]methyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide.

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

The canonical SMILES for (4S)-N-[(4-ethylsulfonylphenyl)methyl]-4-propan-2-yl-5-[[4-(trifluoromethyl)phenyl]methyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2nc3c(s2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)cc1.

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

The InChIKey is GCZKEOPBFRXPQO-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H28F3N3O3S2/c1-4-37(34,35)20-11-7-17(8-12-20)13-30-24(33)25-31-22-21(36-25)15-32(23(22)16(2)3)14-18-5-9-19(10-6-18)26(27,28)29/h5-12,16,23H,4,13-15H2,1-3H3,(H,30,33)/t23-/m0/s1.

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

(4S)-N-[(4-ethylsulfonylphenyl)methyl]-4-propan-2-yl-5-[[4-(trifluoromethyl)phenyl]methyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide has a molecular weight of 551.66 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N-[(4-ethylsulfonylphenyl)methyl]-4-propan-2-yl-5-[[4-(trifluoromethyl)phenyl]methyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide is sourced from PubChem (CID 134170876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).