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

C30H31N5O3S — CID 59554942

IUPAC5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one
SMILESO=C(CC1SC(c2ccccc2)N(Cc2cccnc2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIInChI=1S/C30H31N5O3S/c36-27(33-15-12-24(13-16-33)34-20-23-10-4-5-11-25(23)32-30(34)38)17-26-28(37)35(19-21-7-6-14-31-18-21)29(39-26)22-8-2-1-3-9-22/h1-11,14,18,24,26,29H,12-13,15-17,19-20H2,(H,32,38)
InChIKeyAEDPQOMRRIKEBB-UHFFFAOYSA-N
MW541.68 g/mol
LogP4.65
Rot. Bonds6

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

5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one (PubChem CID 59554942) has the molecular formula C30H31N5O3S and a molecular weight of 541.68 g/mol. Its IUPAC name is 5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one
PubChem CID59554942
Molecular FormulaC30H31N5O3S
Molecular Weight541.68 g/mol
Exact Mass541.21
IUPAC Name5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one
SMILESO=C(CC1SC(c2ccccc2)N(Cc2cccnc2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIInChI=1S/C30H31N5O3S/c36-27(33-15-12-24(13-16-33)34-20-23-10-4-5-11-25(23)32-30(34)38)17-26-28(37)35(19-21-7-6-14-31-18-21)29(39-26)22-8-2-1-3-9-22/h1-11,14,18,24,26,29H,12-13,15-17,19-20H2,(H,32,38)
InChIKeyAEDPQOMRRIKEBB-UHFFFAOYSA-N
XLogP4.65
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.68
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one?
The IUPAC name of 5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one (CID 59554942) is 5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one is O=C(CC1SC(c2ccccc2)N(Cc2cccnc2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1.
What is the InChIKey of 5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one?
The InChIKey is AEDPQOMRRIKEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O3S/c36-27(33-15-12-24(13-16-33)34-20-23-10-4-5-11-25(23)32-30(34)38)17-26-28(37)35(19-21-7-6-14-31-18-21)29(39-26)22-8-2-1-3-9-22/h1-11,14,18,24,26,29H,12-13,15-17,19-20H2,(H,32,38).
What are the key properties of 5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one?
5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one has a molecular weight of 541.68 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 59554942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).