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

C29H36N4O3S — CID 24853374

IUPAC3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-1,3-thiazolidin-4-one
SMILESCC(C)CCN1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC1c1ccccc1
InChIInChI=1S/C29H36N4O3S/c1-20(2)12-17-32-27(35)25(37-28(32)21-8-4-3-5-9-21)18-26(34)31-15-13-23(14-16-31)33-19-22-10-6-7-11-24(22)30-29(33)36/h3-11,20,23,25,28H,12-19H2,1-2H3,(H,30,36)
InChIKeyOUIAZNGFOJCWAF-UHFFFAOYSA-N
MW520.70 g/mol
LogP5.10
Rot. Bonds7

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

3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-1,3-thiazolidin-4-one (PubChem CID 24853374) has the molecular formula C29H36N4O3S and a molecular weight of 520.70 g/mol. Its IUPAC name is 3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-1,3-thiazolidin-4-one
PubChem CID24853374
Molecular FormulaC29H36N4O3S
Molecular Weight520.70 g/mol
Exact Mass520.25
IUPAC Name3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-1,3-thiazolidin-4-one
SMILESCC(C)CCN1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC1c1ccccc1
InChIInChI=1S/C29H36N4O3S/c1-20(2)12-17-32-27(35)25(37-28(32)21-8-4-3-5-9-21)18-26(34)31-15-13-23(14-16-31)33-19-22-10-6-7-11-24(22)30-29(33)36/h3-11,20,23,25,28H,12-19H2,1-2H3,(H,30,36)
InChIKeyOUIAZNGFOJCWAF-UHFFFAOYSA-N
XLogP5.10
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.70
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-1,3-thiazolidin-4-one?
The IUPAC name of 3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-1,3-thiazolidin-4-one (CID 24853374) is 3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-1,3-thiazolidin-4-one is CC(C)CCN1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC1c1ccccc1.
What is the InChIKey of 3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-1,3-thiazolidin-4-one?
The InChIKey is OUIAZNGFOJCWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3S/c1-20(2)12-17-32-27(35)25(37-28(32)21-8-4-3-5-9-21)18-26(34)31-15-13-23(14-16-31)33-19-22-10-6-7-11-24(22)30-29(33)36/h3-11,20,23,25,28H,12-19H2,1-2H3,(H,30,36).
What are the key properties of 3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-1,3-thiazolidin-4-one?
3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-1,3-thiazolidin-4-one has a molecular weight of 520.70 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 24853374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).