2-(3,4-difluorophenyl)-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one

C29H34F2N4O3S — CID 59555192

About 2-(3,4-difluorophenyl)-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one

2-(3,4-difluorophenyl)-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one (PubChem CID 59555192) has the molecular formula C29H34F2N4O3S and a molecular weight of 556.68 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-3-(3-methylbutyl)-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: 2-(3,4-difluorophenyl)-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one
• PubChem CID: 59555192
• Molecular Formula: C29H34F2N4O3S
• Molecular Weight: 556.68 g/mol
• Exact Mass: 556.23
• IUPAC Name: 2-(3,4-difluorophenyl)-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one
• SMILES: CC(C)CCN1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC1c1ccc(F)c(F)c1
• InChI: InChI=1S/C29H34F2N4O3S/c1-18(2)9-14-34-27(37)25(39-28(34)19-7-8-22(30)23(31)15-19)16-26(36)33-12-10-21(11-13-33)35-17-20-5-3-4-6-24(20)32-29(35)38/h3-8,15,18,21,25,28H,9-14,16-17H2,1-2H3,(H,32,38)
• InChIKey: HCNNCYXYFGHDQT-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.68
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-3-(3-methylbutyl)-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 2-(3,4-difluorophenyl)-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one (CID 59555192) is 2-(3,4-difluorophenyl)-3-(3-methylbutyl)-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 2-(3,4-difluorophenyl)-3-(3-methylbutyl)-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 2-(3,4-difluorophenyl)-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one is CC(C)CCN1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC1c1ccc(F)c(F)c1.

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

The InChIKey is HCNNCYXYFGHDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N4O3S/c1-18(2)9-14-34-27(37)25(39-28(34)19-7-8-22(30)23(31)15-19)16-26(36)33-12-10-21(11-13-33)35-17-20-5-3-4-6-24(20)32-29(35)38/h3-8,15,18,21,25,28H,9-14,16-17H2,1-2H3,(H,32,38).

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

2-(3,4-difluorophenyl)-3-(3-methylbutyl)-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 556.68 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-difluorophenyl)-3-(3-methylbutyl)-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 59555192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).