N-[4-[3,5-dichloro-4-(3,3,4,4,4-pentafluorobutoxy)phenyl]-1,3-thiazol-2-yl]-2-(5-methyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl)acetamide

C23H18Cl2F5N7O3S — CID 44520018

About N-[4-[3,5-dichloro-4-(3,3,4,4,4-pentafluorobutoxy)phenyl]-1,3-thiazol-2-yl]-2-(5-methyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl)acetamide

N-[4-[3,5-dichloro-4-(3,3,4,4,4-pentafluorobutoxy)phenyl]-1,3-thiazol-2-yl]-2-(5-methyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl)acetamide (PubChem CID 44520018) has the molecular formula C23H18Cl2F5N7O3S and a molecular weight of 638.41 g/mol. Its IUPAC name is N-[4-[3,5-dichloro-4-(3,3,4,4,4-pentafluorobutoxy)phenyl]-1,3-thiazol-2-yl]-2-(5-methyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-[3,5-dichloro-4-(3,3,4,4,4-pentafluorobutoxy)phenyl]-1,3-thiazol-2-yl]-2-(5-methyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl)acetamide
• PubChem CID: 44520018
• Molecular Formula: C23H18Cl2F5N7O3S
• Molecular Weight: 638.41 g/mol
• Exact Mass: 637.05
• IUPAC Name: N-[4-[3,5-dichloro-4-(3,3,4,4,4-pentafluorobutoxy)phenyl]-1,3-thiazol-2-yl]-2-(5-methyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl)acetamide
• SMILES: CN1C(=O)c2c(ncn2CC(=O)Nc2nc(-c3cc(Cl)c(OCCC(F)(F)C(F)(F)F)c(Cl)c3)cs2)N2CCN=C12
• InChI: InChI=1S/C23H18Cl2F5N7O3S/c1-35-19(39)16-18(37-4-3-31-21(35)37)32-10-36(16)8-15(38)34-20-33-14(9-41-20)11-6-12(24)17(13(25)7-11)40-5-2-22(26,27)23(28,29)30/h6-7,9-10H,2-5,8H2,1H3,(H,33,34,38)
• InChIKey: SQXCCDLHFDXQEU-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 104.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.41
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[3,5-dichloro-4-(3,3,4,4,4-pentafluorobutoxy)phenyl]-1,3-thiazol-2-yl]-2-(5-methyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl)acetamide?

The IUPAC name of N-[4-[3,5-dichloro-4-(3,3,4,4,4-pentafluorobutoxy)phenyl]-1,3-thiazol-2-yl]-2-(5-methyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl)acetamide (CID 44520018) is N-[4-[3,5-dichloro-4-(3,3,4,4,4-pentafluorobutoxy)phenyl]-1,3-thiazol-2-yl]-2-(5-methyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl)acetamide.

What is the SMILES notation for N-[4-[3,5-dichloro-4-(3,3,4,4,4-pentafluorobutoxy)phenyl]-1,3-thiazol-2-yl]-2-(5-methyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl)acetamide?

The canonical SMILES for N-[4-[3,5-dichloro-4-(3,3,4,4,4-pentafluorobutoxy)phenyl]-1,3-thiazol-2-yl]-2-(5-methyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl)acetamide is CN1C(=O)c2c(ncn2CC(=O)Nc2nc(-c3cc(Cl)c(OCCC(F)(F)C(F)(F)F)c(Cl)c3)cs2)N2CCN=C12.

What is the InChIKey of N-[4-[3,5-dichloro-4-(3,3,4,4,4-pentafluorobutoxy)phenyl]-1,3-thiazol-2-yl]-2-(5-methyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl)acetamide?

The InChIKey is SQXCCDLHFDXQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2F5N7O3S/c1-35-19(39)16-18(37-4-3-31-21(35)37)32-10-36(16)8-15(38)34-20-33-14(9-41-20)11-6-12(24)17(13(25)7-11)40-5-2-22(26,27)23(28,29)30/h6-7,9-10H,2-5,8H2,1H3,(H,33,34,38).

What are the key properties of N-[4-[3,5-dichloro-4-(3,3,4,4,4-pentafluorobutoxy)phenyl]-1,3-thiazol-2-yl]-2-(5-methyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl)acetamide?

N-[4-[3,5-dichloro-4-(3,3,4,4,4-pentafluorobutoxy)phenyl]-1,3-thiazol-2-yl]-2-(5-methyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl)acetamide has a molecular weight of 638.41 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3,5-dichloro-4-(3,3,4,4,4-pentafluorobutoxy)phenyl]-1,3-thiazol-2-yl]-2-(5-methyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl)acetamide is sourced from PubChem (CID 44520018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).