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

C28H34N4O3S — CID 59554855

IUPAC3-butyl-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-1,3-thiazolidin-4-one
SMILESCCCCN1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC1c1ccccc1
InChIInChI=1S/C28H34N4O3S/c1-2-3-15-31-26(34)24(36-27(31)20-9-5-4-6-10-20)18-25(33)30-16-13-22(14-17-30)32-19-21-11-7-8-12-23(21)29-28(32)35/h4-12,22,24,27H,2-3,13-19H2,1H3,(H,29,35)
InChIKeySJZIMCXAFBELLY-UHFFFAOYSA-N
MW506.67 g/mol
LogP4.86
Rot. Bonds7

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

3-butyl-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 59554855) has the molecular formula C28H34N4O3S and a molecular weight of 506.67 g/mol. Its IUPAC name is 3-butyl-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-butyl-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-1,3-thiazolidin-4-one
PubChem CID59554855
Molecular FormulaC28H34N4O3S
Molecular Weight506.67 g/mol
Exact Mass506.24
IUPAC Name3-butyl-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-1,3-thiazolidin-4-one
SMILESCCCCN1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC1c1ccccc1
InChIInChI=1S/C28H34N4O3S/c1-2-3-15-31-26(34)24(36-27(31)20-9-5-4-6-10-20)18-25(33)30-16-13-22(14-17-30)32-19-21-11-7-8-12-23(21)29-28(32)35/h4-12,22,24,27H,2-3,13-19H2,1H3,(H,29,35)
InChIKeySJZIMCXAFBELLY-UHFFFAOYSA-N
XLogP4.86
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.67
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-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-butyl-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-1,3-thiazolidin-4-one (CID 59554855) is 3-butyl-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-butyl-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-butyl-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-1,3-thiazolidin-4-one is CCCCN1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC1c1ccccc1.
What is the InChIKey of 3-butyl-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 SJZIMCXAFBELLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3S/c1-2-3-15-31-26(34)24(36-27(31)20-9-5-4-6-10-20)18-25(33)30-16-13-22(14-17-30)32-19-21-11-7-8-12-23(21)29-28(32)35/h4-12,22,24,27H,2-3,13-19H2,1H3,(H,29,35).
What are the key properties of 3-butyl-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-1,3-thiazolidin-4-one?
3-butyl-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 506.67 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-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 59554855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).