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

C30H36N4O3S — CID 24853163

IUPAC3-cyclohexyl-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-1,3-thiazolidin-4-one
SMILESO=C(CC1SC(c2ccccc2)N(C2CCCCC2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIInChI=1S/C30H36N4O3S/c35-27(32-17-15-23(16-18-32)33-20-22-11-7-8-14-25(22)31-30(33)37)19-26-28(36)34(24-12-5-2-6-13-24)29(38-26)21-9-3-1-4-10-21/h1,3-4,7-11,14,23-24,26,29H,2,5-6,12-13,15-20H2,(H,31,37)
InChIKeyJNNBEMMIPWPORE-UHFFFAOYSA-N
MW532.71 g/mol
LogP5.39
Rot. Bonds5

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

3-cyclohexyl-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 24853163) has the molecular formula C30H36N4O3S and a molecular weight of 532.71 g/mol. Its IUPAC name is 3-cyclohexyl-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-cyclohexyl-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-1,3-thiazolidin-4-one
PubChem CID24853163
Molecular FormulaC30H36N4O3S
Molecular Weight532.71 g/mol
Exact Mass532.25
IUPAC Name3-cyclohexyl-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-1,3-thiazolidin-4-one
SMILESO=C(CC1SC(c2ccccc2)N(C2CCCCC2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIInChI=1S/C30H36N4O3S/c35-27(32-17-15-23(16-18-32)33-20-22-11-7-8-14-25(22)31-30(33)37)19-26-28(36)34(24-12-5-2-6-13-24)29(38-26)21-9-3-1-4-10-21/h1,3-4,7-11,14,23-24,26,29H,2,5-6,12-13,15-20H2,(H,31,37)
InChIKeyJNNBEMMIPWPORE-UHFFFAOYSA-N
XLogP5.39
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.71
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-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-cyclohexyl-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-1,3-thiazolidin-4-one (CID 24853163) is 3-cyclohexyl-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-cyclohexyl-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-cyclohexyl-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-1,3-thiazolidin-4-one is O=C(CC1SC(c2ccccc2)N(C2CCCCC2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1.
What is the InChIKey of 3-cyclohexyl-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 JNNBEMMIPWPORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O3S/c35-27(32-17-15-23(16-18-32)33-20-22-11-7-8-14-25(22)31-30(33)37)19-26-28(36)34(24-12-5-2-6-13-24)29(38-26)21-9-3-1-4-10-21/h1,3-4,7-11,14,23-24,26,29H,2,5-6,12-13,15-20H2,(H,31,37).
What are the key properties of 3-cyclohexyl-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-1,3-thiazolidin-4-one?
3-cyclohexyl-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 532.71 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-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 24853163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).