3-(3,3-dimethylbutyl)-2-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one

C35H47FN6O3S — CID 59555266

About 3-(3,3-dimethylbutyl)-2-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one

3-(3,3-dimethylbutyl)-2-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one (PubChem CID 59555266) has the molecular formula C35H47FN6O3S and a molecular weight of 650.87 g/mol. Its IUPAC name is 3-(3,3-dimethylbutyl)-2-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(3,3-dimethylbutyl)-2-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one
• PubChem CID: 59555266
• Molecular Formula: C35H47FN6O3S
• Molecular Weight: 650.87 g/mol
• Exact Mass: 650.34
• IUPAC Name: 3-(3,3-dimethylbutyl)-2-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one
• SMILES: CN1CCN(c2ccc(F)cc2C2SC(CC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)(C)C)CC1
• InChI: InChI=1S/C35H47FN6O3S/c1-35(2,3)13-16-41-32(44)30(46-33(41)27-21-25(36)9-10-29(27)39-19-17-38(4)18-20-39)22-31(43)40-14-11-26(12-15-40)42-23-24-7-5-6-8-28(24)37-34(42)45/h5-10,21,26,30,33H,11-20,22-23H2,1-4H3,(H,37,45)
• InChIKey: NSDODICMTNEWDC-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 79.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.87
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbutyl)-2-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one?

The IUPAC name of 3-(3,3-dimethylbutyl)-2-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one (CID 59555266) is 3-(3,3-dimethylbutyl)-2-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-(3,3-dimethylbutyl)-2-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one?

The canonical SMILES for 3-(3,3-dimethylbutyl)-2-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one is CN1CCN(c2ccc(F)cc2C2SC(CC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)(C)C)CC1.

What is the InChIKey of 3-(3,3-dimethylbutyl)-2-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one?

The InChIKey is NSDODICMTNEWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47FN6O3S/c1-35(2,3)13-16-41-32(44)30(46-33(41)27-21-25(36)9-10-29(27)39-19-17-38(4)18-20-39)22-31(43)40-14-11-26(12-15-40)42-23-24-7-5-6-8-28(24)37-34(42)45/h5-10,21,26,30,33H,11-20,22-23H2,1-4H3,(H,37,45).

What are the key properties of 3-(3,3-dimethylbutyl)-2-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one?

3-(3,3-dimethylbutyl)-2-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one has a molecular weight of 650.87 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,3-dimethylbutyl)-2-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 59555266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).