N-[(4S)-5-[(4-cyanophenyl)methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-(2-fluoro-4-methylsulfonylphenyl)acetamide

C25H25FN4O3S2 — CID 87056600

About N-[(4S)-5-[(4-cyanophenyl)methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-(2-fluoro-4-methylsulfonylphenyl)acetamide

N-[(4S)-5-[(4-cyanophenyl)methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-(2-fluoro-4-methylsulfonylphenyl)acetamide (PubChem CID 87056600) has the molecular formula C25H25FN4O3S2 and a molecular weight of 512.63 g/mol. Its IUPAC name is N-[(4S)-5-[(4-cyanophenyl)methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-(2-fluoro-4-methylsulfonylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[(4S)-5-[(4-cyanophenyl)methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-(2-fluoro-4-methylsulfonylphenyl)acetamide
• PubChem CID: 87056600
• Molecular Formula: C25H25FN4O3S2
• Molecular Weight: 512.63 g/mol
• Exact Mass: 512.14
• IUPAC Name: N-[(4S)-5-[(4-cyanophenyl)methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-(2-fluoro-4-methylsulfonylphenyl)acetamide
• SMILES: CC(C)[C@H]1c2nc(NC(=O)Cc3ccc(S(C)(=O)=O)cc3F)sc2CN1Cc1ccc(C#N)cc1
• InChI: InChI=1S/C25H25FN4O3S2/c1-15(2)24-23-21(14-30(24)13-17-6-4-16(12-27)5-7-17)34-25(29-23)28-22(31)10-18-8-9-19(11-20(18)26)35(3,32)33/h4-9,11,15,24H,10,13-14H2,1-3H3,(H,28,29,31)/t24-/m0/s1
• InChIKey: ZTSPFTMBQGENTP-DEOSSOPVSA-N
• XLogP: 4.45
• TPSA: 103.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.63
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(4S)-5-[(4-cyanophenyl)methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-(2-fluoro-4-methylsulfonylphenyl)acetamide (CID 87056600) is N-[(4S)-5-[(4-cyanophenyl)methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-(2-fluoro-4-methylsulfonylphenyl)acetamide.

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

The canonical SMILES for N-[(4S)-5-[(4-cyanophenyl)methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-(2-fluoro-4-methylsulfonylphenyl)acetamide is CC(C)[C@H]1c2nc(NC(=O)Cc3ccc(S(C)(=O)=O)cc3F)sc2CN1Cc1ccc(C#N)cc1.

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

The InChIKey is ZTSPFTMBQGENTP-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H25FN4O3S2/c1-15(2)24-23-21(14-30(24)13-17-6-4-16(12-27)5-7-17)34-25(29-23)28-22(31)10-18-8-9-19(11-20(18)26)35(3,32)33/h4-9,11,15,24H,10,13-14H2,1-3H3,(H,28,29,31)/t24-/m0/s1.

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

N-[(4S)-5-[(4-cyanophenyl)methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-(2-fluoro-4-methylsulfonylphenyl)acetamide has a molecular weight of 512.63 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S)-5-[(4-cyanophenyl)methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-(2-fluoro-4-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 87056600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).