N-[(4S)-5-[(1S)-1-(4-cyano-3-fluorophenyl)ethyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-(4-methylsulfonylphenyl)acetamide

C26H27FN4O3S2 — CID 134167000

About N-[(4S)-5-[(1S)-1-(4-cyano-3-fluorophenyl)ethyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-(4-methylsulfonylphenyl)acetamide

N-[(4S)-5-[(1S)-1-(4-cyano-3-fluorophenyl)ethyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-(4-methylsulfonylphenyl)acetamide (PubChem CID 134167000) has the molecular formula C26H27FN4O3S2 and a molecular weight of 526.66 g/mol. Its IUPAC name is N-[(4S)-5-[(1S)-1-(4-cyano-3-fluorophenyl)ethyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-(4-methylsulfonylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[(4S)-5-[(1S)-1-(4-cyano-3-fluorophenyl)ethyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-(4-methylsulfonylphenyl)acetamide
• PubChem CID: 134167000
• Molecular Formula: C26H27FN4O3S2
• Molecular Weight: 526.66 g/mol
• Exact Mass: 526.15
• IUPAC Name: N-[(4S)-5-[(1S)-1-(4-cyano-3-fluorophenyl)ethyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-(4-methylsulfonylphenyl)acetamide
• SMILES: CC(C)[C@H]1c2nc(NC(=O)Cc3ccc(S(C)(=O)=O)cc3)sc2CN1[C@@H](C)c1ccc(C#N)c(F)c1
• InChI: InChI=1S/C26H27FN4O3S2/c1-15(2)25-24-22(14-31(25)16(3)18-7-8-19(13-28)21(27)12-18)35-26(30-24)29-23(32)11-17-5-9-20(10-6-17)36(4,33)34/h5-10,12,15-16,25H,11,14H2,1-4H3,(H,29,30,32)/t16-,25-/m0/s1
• InChIKey: WHCYCPGWYWLTDM-LMKMVOKYSA-N
• XLogP: 5.01
• TPSA: 103.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.66
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(4S)-5-[(1S)-1-(4-cyano-3-fluorophenyl)ethyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-(4-methylsulfonylphenyl)acetamide (CID 134167000) is N-[(4S)-5-[(1S)-1-(4-cyano-3-fluorophenyl)ethyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-(4-methylsulfonylphenyl)acetamide.

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

The canonical SMILES for N-[(4S)-5-[(1S)-1-(4-cyano-3-fluorophenyl)ethyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-(4-methylsulfonylphenyl)acetamide is CC(C)[C@H]1c2nc(NC(=O)Cc3ccc(S(C)(=O)=O)cc3)sc2CN1[C@@H](C)c1ccc(C#N)c(F)c1.

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

The InChIKey is WHCYCPGWYWLTDM-LMKMVOKYSA-N. The full InChI is InChI=1S/C26H27FN4O3S2/c1-15(2)25-24-22(14-31(25)16(3)18-7-8-19(13-28)21(27)12-18)35-26(30-24)29-23(32)11-17-5-9-20(10-6-17)36(4,33)34/h5-10,12,15-16,25H,11,14H2,1-4H3,(H,29,30,32)/t16-,25-/m0/s1.

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

N-[(4S)-5-[(1S)-1-(4-cyano-3-fluorophenyl)ethyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-(4-methylsulfonylphenyl)acetamide has a molecular weight of 526.66 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S)-5-[(1S)-1-(4-cyano-3-fluorophenyl)ethyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-(4-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 134167000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).