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

C32H40N4O3S — CID 89009379

IUPAC3-(cyclohexylmethyl)-2-(2-methylphenyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one
SMILESCc1ccccc1C1SC(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N1CC1CCCCC1
InChIInChI=1S/C32H40N4O3S/c1-22-9-5-7-13-26(22)31-36(20-23-10-3-2-4-11-23)30(38)28(40-31)19-29(37)34-17-15-25(16-18-34)35-21-24-12-6-8-14-27(24)33-32(35)39/h5-9,12-14,23,25,28,31H,2-4,10-11,15-21H2,1H3,(H,33,39)
InChIKeyGWLFFLDXVPPYSI-UHFFFAOYSA-N
MW560.76 g/mol
LogP5.95
Rot. Bonds6

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

3-(cyclohexylmethyl)-2-(2-methylphenyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one (PubChem CID 89009379) has the molecular formula C32H40N4O3S and a molecular weight of 560.76 g/mol. Its IUPAC name is 3-(cyclohexylmethyl)-2-(2-methylphenyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(cyclohexylmethyl)-2-(2-methylphenyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one
PubChem CID89009379
Molecular FormulaC32H40N4O3S
Molecular Weight560.76 g/mol
Exact Mass560.28
IUPAC Name3-(cyclohexylmethyl)-2-(2-methylphenyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one
SMILESCc1ccccc1C1SC(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N1CC1CCCCC1
InChIInChI=1S/C32H40N4O3S/c1-22-9-5-7-13-26(22)31-36(20-23-10-3-2-4-11-23)30(38)28(40-31)19-29(37)34-17-15-25(16-18-34)35-21-24-12-6-8-14-27(24)33-32(35)39/h5-9,12-14,23,25,28,31H,2-4,10-11,15-21H2,1H3,(H,33,39)
InChIKeyGWLFFLDXVPPYSI-UHFFFAOYSA-N
XLogP5.95
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.76
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(cyclohexylmethyl)-2-(2-methylphenyl)-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 3-(cyclohexylmethyl)-2-(2-methylphenyl)-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 3-(cyclohexylmethyl)-2-(2-methylphenyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one (CID 89009379) is 3-(cyclohexylmethyl)-2-(2-methylphenyl)-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 3-(cyclohexylmethyl)-2-(2-methylphenyl)-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 3-(cyclohexylmethyl)-2-(2-methylphenyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one is Cc1ccccc1C1SC(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N1CC1CCCCC1.
What is the InChIKey of 3-(cyclohexylmethyl)-2-(2-methylphenyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one?
The InChIKey is GWLFFLDXVPPYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O3S/c1-22-9-5-7-13-26(22)31-36(20-23-10-3-2-4-11-23)30(38)28(40-31)19-29(37)34-17-15-25(16-18-34)35-21-24-12-6-8-14-27(24)33-32(35)39/h5-9,12-14,23,25,28,31H,2-4,10-11,15-21H2,1H3,(H,33,39).
What are the key properties of 3-(cyclohexylmethyl)-2-(2-methylphenyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one?
3-(cyclohexylmethyl)-2-(2-methylphenyl)-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 560.76 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethyl)-2-(2-methylphenyl)-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 89009379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).