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

C29H35BrN4O3S — CID 59555019

About 2-(4-bromophenyl)-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-(4-bromophenyl)-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 59555019) has the molecular formula C29H35BrN4O3S and a molecular weight of 599.60 g/mol. Its IUPAC name is 2-(4-bromophenyl)-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-(4-bromophenyl)-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: 59555019
• Molecular Formula: C29H35BrN4O3S
• Molecular Weight: 599.60 g/mol
• Exact Mass: 598.16
• IUPAC Name: 2-(4-bromophenyl)-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(Br)cc1
• InChI: InChI=1S/C29H35BrN4O3S/c1-19(2)11-16-33-27(36)25(38-28(33)20-7-9-22(30)10-8-20)17-26(35)32-14-12-23(13-15-32)34-18-21-5-3-4-6-24(21)31-29(34)37/h3-10,19,23,25,28H,11-18H2,1-2H3,(H,31,37)
• InChIKey: CSHNVJOJUFMHOQ-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.60
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-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-(4-bromophenyl)-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 59555019) is 2-(4-bromophenyl)-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-(4-bromophenyl)-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-(4-bromophenyl)-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(Br)cc1.

What is the InChIKey of 2-(4-bromophenyl)-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 CSHNVJOJUFMHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35BrN4O3S/c1-19(2)11-16-33-27(36)25(38-28(33)20-7-9-22(30)10-8-20)17-26(35)32-14-12-23(13-15-32)34-18-21-5-3-4-6-24(21)31-29(34)37/h3-10,19,23,25,28H,11-18H2,1-2H3,(H,31,37).

What are the key properties of 2-(4-bromophenyl)-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-(4-bromophenyl)-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 599.60 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)-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 59555019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).