2-cyclohexyl-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;(2R)-3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-4-one;molecular hydrogen;5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-3-prop-2-enyl-1,3-thiazolidin-4-one

C84H118N12O8S3 — CID 158815122

About 2-cyclohexyl-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;(2R)-3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-4-one;molecular hydrogen;5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-3-prop-2-enyl-1,3-thiazolidin-4-one

2-cyclohexyl-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;(2R)-3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-4-one;molecular hydrogen;5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 158815122) has the molecular formula C84H118N12O8S3 and a molecular weight of 1520.14 g/mol. Its IUPAC name is 2-cyclohexyl-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;(2R)-3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-4-one;molecular hydrogen;5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-cyclohexyl-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;(2R)-3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-4-one;molecular hydrogen;5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-3-prop-2-enyl-1,3-thiazolidin-4-one
• PubChem CID: 158815122
• Molecular Formula: C84H118N12O8S3
• Molecular Weight: 1520.14 g/mol
• Exact Mass: 1518.84
• IUPAC Name: 2-cyclohexyl-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;(2R)-3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-4-one;molecular hydrogen;5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-3-prop-2-enyl-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)C(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)SC1c1ccccc1.CC(C)CCN1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC1C1CCCCC1.CN1CCN(c2ccccc2[C@H]2SC(CC(=O)N3CCCCC3)C(=O)N2CCC(C)(C)C)CC1.[H][H]
• InChI: InChI=1S/C29H42N4O3S.C28H32N4O3S.C27H42N4O2S.H2/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;1-2-15-32-26(34)24(36-27(32)21-9-4-3-5-10-21)19-25(33)30-16-13-22(14-17-30)31-18-12-20-8-6-7-11-23(20)29-28(31)35;1-27(2,3)12-15-31-25(33)23(20-24(32)30-13-8-5-9-14-30)34-26(31)21-10-6-7-11-22(21)29-18-16-28(4)17-19-29;/h6-7,10-11,20-21,23,25,28H,3-5,8-9,12-19H2,1-2H3,(H,30,36);2-11,22,24,27H,1,12-19H2,(H,29,35);6-7,10-11,23,26H,5,8-9,12-20H2,1-4H3;1H/t;;23?,26-;/m..1./s1
• InChIKey: IVEBKPLMIBLYKR-HNIPMKILSA-N
• XLogP: 14.06
• TPSA: 193.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1520.14
LogP ≤ 5	14.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;(2R)-3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-4-one;molecular hydrogen;5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-3-prop-2-enyl-1,3-thiazolidin-4-one?

The IUPAC name of 2-cyclohexyl-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;(2R)-3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-4-one;molecular hydrogen;5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 158815122) is 2-cyclohexyl-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;(2R)-3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-4-one;molecular hydrogen;5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-3-prop-2-enyl-1,3-thiazolidin-4-one.

What is the SMILES notation for 2-cyclohexyl-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;(2R)-3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-4-one;molecular hydrogen;5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-3-prop-2-enyl-1,3-thiazolidin-4-one?

The canonical SMILES for 2-cyclohexyl-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;(2R)-3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-4-one;molecular hydrogen;5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCN1C(=O)C(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)SC1c1ccccc1.CC(C)CCN1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC1C1CCCCC1.CN1CCN(c2ccccc2[C@H]2SC(CC(=O)N3CCCCC3)C(=O)N2CCC(C)(C)C)CC1.[H][H].

What is the InChIKey of 2-cyclohexyl-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;(2R)-3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-4-one;molecular hydrogen;5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-3-prop-2-enyl-1,3-thiazolidin-4-one?

The InChIKey is IVEBKPLMIBLYKR-HNIPMKILSA-N. The full InChI is InChI=1S/C29H42N4O3S.C28H32N4O3S.C27H42N4O2S.H2/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;1-2-15-32-26(34)24(36-27(32)21-9-4-3-5-10-21)19-25(33)30-16-13-22(14-17-30)31-18-12-20-8-6-7-11-23(20)29-28(31)35;1-27(2,3)12-15-31-25(33)23(20-24(32)30-13-8-5-9-14-30)34-26(31)21-10-6-7-11-22(21)29-18-16-28(4)17-19-29;/h6-7,10-11,20-21,23,25,28H,3-5,8-9,12-19H2,1-2H3,(H,30,36);2-11,22,24,27H,1,12-19H2,(H,29,35);6-7,10-11,23,26H,5,8-9,12-20H2,1-4H3;1H/t;;23?,26-;/m..1./s1.

What are the key properties of 2-cyclohexyl-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;(2R)-3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-4-one;molecular hydrogen;5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-3-prop-2-enyl-1,3-thiazolidin-4-one?

2-cyclohexyl-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;(2R)-3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-4-one;molecular hydrogen;5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 1520.14 g/mol, XLogP of 14.06, 19 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;(2R)-3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-4-one;molecular hydrogen;5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 158815122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).