bis((5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one);(5S)-3-(3,3-dimethylbutyl)-2-(3-fluoro-2-piperazin-1-ylphenyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen

C113H177F3N18O9S3 — CID 162234360

About bis((5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one);(5S)-3-(3,3-dimethylbutyl)-2-(3-fluoro-2-piperazin-1-ylphenyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen

bis((5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one);(5S)-3-(3,3-dimethylbutyl)-2-(3-fluoro-2-piperazin-1-ylphenyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen (PubChem CID 162234360) has the molecular formula C113H177F3N18O9S3 and a molecular weight of 2084.97 g/mol. Its IUPAC name is bis((5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one);(5S)-3-(3,3-dimethylbutyl)-2-(3-fluoro-2-piperazin-1-ylphenyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen.

Molecular Properties

• Compound Name: bis((5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one);(5S)-3-(3,3-dimethylbutyl)-2-(3-fluoro-2-piperazin-1-ylphenyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen
• PubChem CID: 162234360
• Molecular Formula: C113H177F3N18O9S3
• Molecular Weight: 2084.97 g/mol
• Exact Mass: 2083.31
• IUPAC Name: bis((5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one);(5S)-3-(3,3-dimethylbutyl)-2-(3-fluoro-2-piperazin-1-ylphenyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen
• SMILES: CC(C)(C)CCN1C(=O)[C@H](CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)SC1c1cccc(F)c1N1CCN(C(C)(C)C)CC1.CC(C)(C)CCN1C(=O)[C@H](CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)SC1c1cccc(F)c1N1CCN(C(C)(C)C)CC1.CC(C)(C)CCN1C(=O)[C@H](CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)SC1c1cccc(F)c1N1CCNCC1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/2C39H55FN6O3S.C35H47FN6O3S.10H2/c2*1-38(2,3)17-21-46-35(48)32(50-36(46)29-11-9-12-30(40)34(29)43-22-24-44(25-23-43)39(4,5)6)26-33(47)42-18-15-28(16-19-42)45-20-14-27-10-7-8-13-31(27)41-37(45)49;1-35(2,3)14-20-42-32(44)29(46-33(42)26-8-6-9-27(36)31(26)40-21-15-37-16-22-40)23-30(43)39-17-12-25(13-18-39)41-19-11-24-7-4-5-10-28(24)38-34(41)45;;;;;;;;;;/h2*7-13,28,32,36H,14-26H2,1-6H3,(H,41,49);4-10,25,29,33,37H,11-23H2,1-3H3,(H,38,45);10*1H/t2*32-,36?;29-,33?;;;;;;;;;;/m000........../s1
• InChIKey: ZVWBXDMUOLSDMQ-NVVWODCLSA-N
• XLogP: 20.74
• TPSA: 247.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2084.97
LogP ≤ 5	20.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of bis((5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one);(5S)-3-(3,3-dimethylbutyl)-2-(3-fluoro-2-piperazin-1-ylphenyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen?

The IUPAC name of bis((5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one);(5S)-3-(3,3-dimethylbutyl)-2-(3-fluoro-2-piperazin-1-ylphenyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen (CID 162234360) is bis((5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one);(5S)-3-(3,3-dimethylbutyl)-2-(3-fluoro-2-piperazin-1-ylphenyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen.

What is the SMILES notation for bis((5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one);(5S)-3-(3,3-dimethylbutyl)-2-(3-fluoro-2-piperazin-1-ylphenyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen?

The canonical SMILES for bis((5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one);(5S)-3-(3,3-dimethylbutyl)-2-(3-fluoro-2-piperazin-1-ylphenyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen is CC(C)(C)CCN1C(=O)[C@H](CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)SC1c1cccc(F)c1N1CCN(C(C)(C)C)CC1.CC(C)(C)CCN1C(=O)[C@H](CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)SC1c1cccc(F)c1N1CCN(C(C)(C)C)CC1.CC(C)(C)CCN1C(=O)[C@H](CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)SC1c1cccc(F)c1N1CCNCC1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of bis((5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one);(5S)-3-(3,3-dimethylbutyl)-2-(3-fluoro-2-piperazin-1-ylphenyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen?

The InChIKey is ZVWBXDMUOLSDMQ-NVVWODCLSA-N. The full InChI is InChI=1S/2C39H55FN6O3S.C35H47FN6O3S.10H2/c2*1-38(2,3)17-21-46-35(48)32(50-36(46)29-11-9-12-30(40)34(29)43-22-24-44(25-23-43)39(4,5)6)26-33(47)42-18-15-28(16-19-42)45-20-14-27-10-7-8-13-31(27)41-37(45)49;1-35(2,3)14-20-42-32(44)29(46-33(42)26-8-6-9-27(36)31(26)40-21-15-37-16-22-40)23-30(43)39-17-12-25(13-18-39)41-19-11-24-7-4-5-10-28(24)38-34(41)45;;;;;;;;;;/h2*7-13,28,32,36H,14-26H2,1-6H3,(H,41,49);4-10,25,29,33,37H,11-23H2,1-3H3,(H,38,45);10*1H/t2*32-,36?;29-,33?;;;;;;;;;;/m000........../s1.

What are the key properties of bis((5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one);(5S)-3-(3,3-dimethylbutyl)-2-(3-fluoro-2-piperazin-1-ylphenyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen?

bis((5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one);(5S)-3-(3,3-dimethylbutyl)-2-(3-fluoro-2-piperazin-1-ylphenyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen has a molecular weight of 2084.97 g/mol, XLogP of 20.74, 21 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis((5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one);(5S)-3-(3,3-dimethylbutyl)-2-(3-fluoro-2-piperazin-1-ylphenyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen is sourced from PubChem (CID 162234360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).