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

C29H35FN4O3S — CID 59555354

IUPAC2-(3-fluorophenyl)-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one
SMILESCC(C)CCN1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC1c1cccc(F)c1
InChIInChI=1S/C29H35FN4O3S/c1-19(2)10-15-33-27(36)25(38-28(33)20-7-5-8-22(30)16-20)17-26(35)32-13-11-23(12-14-32)34-18-21-6-3-4-9-24(21)31-29(34)37/h3-9,16,19,23,25,28H,10-15,17-18H2,1-2H3,(H,31,37)
InChIKeyOQNHNGRRFFLYQY-UHFFFAOYSA-N
MW538.69 g/mol
LogP5.24
Rot. Bonds7

About 2-(3-fluorophenyl)-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-fluorophenyl)-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 59555354) has the molecular formula C29H35FN4O3S and a molecular weight of 538.69 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-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 Name2-(3-fluorophenyl)-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 CID59555354
Molecular FormulaC29H35FN4O3S
Molecular Weight538.69 g/mol
Exact Mass538.24
IUPAC Name2-(3-fluorophenyl)-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one
SMILESCC(C)CCN1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC1c1cccc(F)c1
InChIInChI=1S/C29H35FN4O3S/c1-19(2)10-15-33-27(36)25(38-28(33)20-7-5-8-22(30)16-20)17-26(35)32-13-11-23(12-14-32)34-18-21-6-3-4-9-24(21)31-29(34)37/h3-9,16,19,23,25,28H,10-15,17-18H2,1-2H3,(H,31,37)
InChIKeyOQNHNGRRFFLYQY-UHFFFAOYSA-N
XLogP5.24
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.69
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(3-fluorophenyl)-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-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-fluorophenyl)-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 59555354) is 2-(3-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-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)SC1c1cccc(F)c1.
What is the InChIKey of 2-(3-fluorophenyl)-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 OQNHNGRRFFLYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN4O3S/c1-19(2)10-15-33-27(36)25(38-28(33)20-7-5-8-22(30)16-20)17-26(35)32-13-11-23(12-14-32)34-18-21-6-3-4-9-24(21)31-29(34)37/h3-9,16,19,23,25,28H,10-15,17-18H2,1-2H3,(H,31,37).
What are the key properties of 2-(3-fluorophenyl)-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-fluorophenyl)-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 538.69 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-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 59555354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).