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

C26H27ClN4O3S2 — CID 134170836

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

N-[5-[(4-chlorophenyl)methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-(2-cyano-4-ethylsulfonylphenyl)acetamide (PubChem CID 134170836) has the molecular formula C26H27ClN4O3S2 and a molecular weight of 543.11 g/mol. Its IUPAC name is N-[5-[(4-chlorophenyl)methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-(2-cyano-4-ethylsulfonylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[5-[(4-chlorophenyl)methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-(2-cyano-4-ethylsulfonylphenyl)acetamide
• PubChem CID: 134170836
• Molecular Formula: C26H27ClN4O3S2
• Molecular Weight: 543.11 g/mol
• Exact Mass: 542.12
• IUPAC Name: N-[5-[(4-chlorophenyl)methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-(2-cyano-4-ethylsulfonylphenyl)acetamide
• SMILES: CCS(=O)(=O)c1ccc(CC(=O)Nc2nc3c(s2)CN(Cc2ccc(Cl)cc2)C3C(C)C)c(C#N)c1
• InChI: InChI=1S/C26H27ClN4O3S2/c1-4-36(33,34)21-10-7-18(19(11-21)13-28)12-23(32)29-26-30-24-22(35-26)15-31(25(24)16(2)3)14-17-5-8-20(27)9-6-17/h5-11,16,25H,4,12,14-15H2,1-3H3,(H,29,30,32)
• InChIKey: CLTYLHPUESKMHE-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 103.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.11
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[5-[(4-chlorophenyl)methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-(2-cyano-4-ethylsulfonylphenyl)acetamide (CID 134170836) is N-[5-[(4-chlorophenyl)methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-(2-cyano-4-ethylsulfonylphenyl)acetamide.

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

The canonical SMILES for N-[5-[(4-chlorophenyl)methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-(2-cyano-4-ethylsulfonylphenyl)acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2nc3c(s2)CN(Cc2ccc(Cl)cc2)C3C(C)C)c(C#N)c1.

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

The InChIKey is CLTYLHPUESKMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O3S2/c1-4-36(33,34)21-10-7-18(19(11-21)13-28)12-23(32)29-26-30-24-22(35-26)15-31(25(24)16(2)3)14-17-5-8-20(27)9-6-17/h5-11,16,25H,4,12,14-15H2,1-3H3,(H,29,30,32).

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

N-[5-[(4-chlorophenyl)methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-(2-cyano-4-ethylsulfonylphenyl)acetamide has a molecular weight of 543.11 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4-chlorophenyl)methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-(2-cyano-4-ethylsulfonylphenyl)acetamide is sourced from PubChem (CID 134170836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).