2-(2-chloro-4-fluorophenyl)-3-(3-methylbutyl)-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;3-(3,3-dimethylbutyl)-2-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]-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;2-(2-methoxyphenyl)-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen

C96H127ClF2N14O10S3 — CID 158160902

About 2-(2-chloro-4-fluorophenyl)-3-(3-methylbutyl)-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;3-(3,3-dimethylbutyl)-2-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]-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;2-(2-methoxyphenyl)-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen

2-(2-chloro-4-fluorophenyl)-3-(3-methylbutyl)-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;3-(3,3-dimethylbutyl)-2-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]-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;2-(2-methoxyphenyl)-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen (PubChem CID 158160902) has the molecular formula C96H127ClF2N14O10S3 and a molecular weight of 1806.81 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenyl)-3-(3-methylbutyl)-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;3-(3,3-dimethylbutyl)-2-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]-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;2-(2-methoxyphenyl)-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen.

Molecular Properties

• Compound Name: 2-(2-chloro-4-fluorophenyl)-3-(3-methylbutyl)-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;3-(3,3-dimethylbutyl)-2-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]-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;2-(2-methoxyphenyl)-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen
• PubChem CID: 158160902
• Molecular Formula: C96H127ClF2N14O10S3
• Molecular Weight: 1806.81 g/mol
• Exact Mass: 1804.87
• IUPAC Name: 2-(2-chloro-4-fluorophenyl)-3-(3-methylbutyl)-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;3-(3,3-dimethylbutyl)-2-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]-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;2-(2-methoxyphenyl)-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen
• SMILES: CC(C)CCN1C(=O)C(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)SC1c1ccc(F)cc1Cl.CN1CCN(c2cccc(F)c2C2SC(CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)(C)C)CC1.COc1ccccc1C1SC(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N1CCC(C)C.[H][H].[H][H]
• InChI: InChI=1S/C36H49FN6O3S.C30H36ClFN4O3S.C30H38N4O4S.2H2/c1-36(2,3)15-19-43-33(45)30(47-34(43)32-27(37)9-7-11-29(32)40-22-20-39(4)21-23-40)24-31(44)41-16-13-26(14-17-41)42-18-12-25-8-5-6-10-28(25)38-35(42)46;1-19(2)9-15-36-28(38)26(40-29(36)23-8-7-21(32)17-24(23)31)18-27(37)34-13-11-22(12-14-34)35-16-10-20-5-3-4-6-25(20)33-30(35)39;1-20(2)12-17-33-28(36)26(39-29(33)23-9-5-7-11-25(23)38-3)18-27(35)32-15-13-22(14-16-32)34-19-21-8-4-6-10-24(21)31-30(34)37;;/h5-11,26,30,34H,12-24H2,1-4H3,(H,38,46);3-8,17,19,22,26,29H,9-16,18H2,1-2H3,(H,33,39);4-11,20,22,26,29H,12-19H2,1-3H3,(H,31,37);2*1H
• InChIKey: FWGKGCVCTPPFDC-UHFFFAOYSA-N
• XLogP: 16.97
• TPSA: 234.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1806.81
LogP ≤ 5	16.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenyl)-3-(3-methylbutyl)-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;3-(3,3-dimethylbutyl)-2-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]-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;2-(2-methoxyphenyl)-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen?

The IUPAC name of 2-(2-chloro-4-fluorophenyl)-3-(3-methylbutyl)-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;3-(3,3-dimethylbutyl)-2-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]-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;2-(2-methoxyphenyl)-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen (CID 158160902) is 2-(2-chloro-4-fluorophenyl)-3-(3-methylbutyl)-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;3-(3,3-dimethylbutyl)-2-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]-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;2-(2-methoxyphenyl)-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen.

What is the SMILES notation for 2-(2-chloro-4-fluorophenyl)-3-(3-methylbutyl)-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;3-(3,3-dimethylbutyl)-2-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]-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;2-(2-methoxyphenyl)-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen?

The canonical SMILES for 2-(2-chloro-4-fluorophenyl)-3-(3-methylbutyl)-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;3-(3,3-dimethylbutyl)-2-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]-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;2-(2-methoxyphenyl)-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen is CC(C)CCN1C(=O)C(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)SC1c1ccc(F)cc1Cl.CN1CCN(c2cccc(F)c2C2SC(CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)(C)C)CC1.COc1ccccc1C1SC(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N1CCC(C)C.[H][H].[H][H].

What is the InChIKey of 2-(2-chloro-4-fluorophenyl)-3-(3-methylbutyl)-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;3-(3,3-dimethylbutyl)-2-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]-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;2-(2-methoxyphenyl)-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen?

The InChIKey is FWGKGCVCTPPFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49FN6O3S.C30H36ClFN4O3S.C30H38N4O4S.2H2/c1-36(2,3)15-19-43-33(45)30(47-34(43)32-27(37)9-7-11-29(32)40-22-20-39(4)21-23-40)24-31(44)41-16-13-26(14-17-41)42-18-12-25-8-5-6-10-28(25)38-35(42)46;1-19(2)9-15-36-28(38)26(40-29(36)23-8-7-21(32)17-24(23)31)18-27(37)34-13-11-22(12-14-34)35-16-10-20-5-3-4-6-25(20)33-30(35)39;1-20(2)12-17-33-28(36)26(39-29(33)23-9-5-7-11-25(23)38-3)18-27(35)32-15-13-22(14-16-32)34-19-21-8-4-6-10-24(21)31-30(34)37;;/h5-11,26,30,34H,12-24H2,1-4H3,(H,38,46);3-8,17,19,22,26,29H,9-16,18H2,1-2H3,(H,33,39);4-11,20,22,26,29H,12-19H2,1-3H3,(H,31,37);2*1H.

What are the key properties of 2-(2-chloro-4-fluorophenyl)-3-(3-methylbutyl)-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;3-(3,3-dimethylbutyl)-2-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]-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;2-(2-methoxyphenyl)-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen?

2-(2-chloro-4-fluorophenyl)-3-(3-methylbutyl)-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;3-(3,3-dimethylbutyl)-2-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]-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;2-(2-methoxyphenyl)-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen has a molecular weight of 1806.81 g/mol, XLogP of 16.97, 22 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloro-4-fluorophenyl)-3-(3-methylbutyl)-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;3-(3,3-dimethylbutyl)-2-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]-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;2-(2-methoxyphenyl)-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen is sourced from PubChem (CID 158160902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).