(2R,5R)-2-[2-chloro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-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;(5R)-2-[2-chloro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-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;(2R,5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(4-propan-2-ylpiperazin-1-yl)phenyl]-5-methyl-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

C115H175Cl2FN18O9S3 — CID 161064714

About (2R,5R)-2-[2-chloro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-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;(5R)-2-[2-chloro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-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;(2R,5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(4-propan-2-ylpiperazin-1-yl)phenyl]-5-methyl-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

(2R,5R)-2-[2-chloro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-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;(5R)-2-[2-chloro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-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;(2R,5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(4-propan-2-ylpiperazin-1-yl)phenyl]-5-methyl-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 161064714) has the molecular formula C115H175Cl2FN18O9S3 and a molecular weight of 2139.89 g/mol. Its IUPAC name is (2R,5R)-2-[2-chloro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-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;(5R)-2-[2-chloro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-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;(2R,5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(4-propan-2-ylpiperazin-1-yl)phenyl]-5-methyl-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: (2R,5R)-2-[2-chloro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-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;(5R)-2-[2-chloro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-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;(2R,5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(4-propan-2-ylpiperazin-1-yl)phenyl]-5-methyl-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: 161064714
• Molecular Formula: C115H175Cl2FN18O9S3
• Molecular Weight: 2139.89 g/mol
• Exact Mass: 2137.23
• IUPAC Name: (2R,5R)-2-[2-chloro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-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;(5R)-2-[2-chloro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-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;(2R,5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(4-propan-2-ylpiperazin-1-yl)phenyl]-5-methyl-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)N1CCN(c2c(F)cccc2[C@H]2S[C@@](C)(CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)(C)C)CC1.CC(C)N1CCN(c2cccc(Cl)c2C2S[C@H](CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)(C)C)CC1.CC(C)N1CCN(c2cccc(Cl)c2[C@H]2S[C@H](CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)(C)C)CC1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C39H55FN6O3S.2C38H53ClN6O3S.7H2/c1-27(2)42-22-24-44(25-23-42)34-30(11-9-12-31(34)40)35-46(21-17-38(3,4)5)36(48)39(6,50-35)26-33(47)43-18-15-29(16-19-43)45-20-14-28-10-7-8-13-32(28)41-37(45)49;2*1-26(2)41-21-23-42(24-22-41)31-12-8-10-29(39)34(31)36-45(20-16-38(3,4)5)35(47)32(49-36)25-33(46)43-17-14-28(15-18-43)44-19-13-27-9-6-7-11-30(27)40-37(44)48;;;;;;;/h7-13,27,29,35H,14-26H2,1-6H3,(H,41,49);2*6-12,26,28,32,36H,13-25H2,1-5H3,(H,40,48);7*1H/t35-,39+;32-,36?;32-,36-;;;;;;;/m111......./s1
• InChIKey: UDWCMXGRASKXOW-TUEQETGCSA-N
• XLogP: 21.76
• TPSA: 238.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2139.89
LogP ≤ 5	21.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-[2-chloro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-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;(5R)-2-[2-chloro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-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;(2R,5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(4-propan-2-ylpiperazin-1-yl)phenyl]-5-methyl-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 (2R,5R)-2-[2-chloro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-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;(5R)-2-[2-chloro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-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;(2R,5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(4-propan-2-ylpiperazin-1-yl)phenyl]-5-methyl-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 161064714) is (2R,5R)-2-[2-chloro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-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;(5R)-2-[2-chloro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-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;(2R,5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(4-propan-2-ylpiperazin-1-yl)phenyl]-5-methyl-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 (2R,5R)-2-[2-chloro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-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;(5R)-2-[2-chloro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-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;(2R,5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(4-propan-2-ylpiperazin-1-yl)phenyl]-5-methyl-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 (2R,5R)-2-[2-chloro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-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;(5R)-2-[2-chloro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-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;(2R,5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(4-propan-2-ylpiperazin-1-yl)phenyl]-5-methyl-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)N1CCN(c2c(F)cccc2[C@H]2S[C@@](C)(CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)(C)C)CC1.CC(C)N1CCN(c2cccc(Cl)c2C2S[C@H](CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)(C)C)CC1.CC(C)N1CCN(c2cccc(Cl)c2[C@H]2S[C@H](CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)(C)C)CC1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of (2R,5R)-2-[2-chloro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-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;(5R)-2-[2-chloro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-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;(2R,5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(4-propan-2-ylpiperazin-1-yl)phenyl]-5-methyl-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 UDWCMXGRASKXOW-TUEQETGCSA-N. The full InChI is InChI=1S/C39H55FN6O3S.2C38H53ClN6O3S.7H2/c1-27(2)42-22-24-44(25-23-42)34-30(11-9-12-31(34)40)35-46(21-17-38(3,4)5)36(48)39(6,50-35)26-33(47)43-18-15-29(16-19-43)45-20-14-28-10-7-8-13-32(28)41-37(45)49;2*1-26(2)41-21-23-42(24-22-41)31-12-8-10-29(39)34(31)36-45(20-16-38(3,4)5)35(47)32(49-36)25-33(46)43-17-14-28(15-18-43)44-19-13-27-9-6-7-11-30(27)40-37(44)48;;;;;;;/h7-13,27,29,35H,14-26H2,1-6H3,(H,41,49);2*6-12,26,28,32,36H,13-25H2,1-5H3,(H,40,48);7*1H/t35-,39+;32-,36?;32-,36-;;;;;;;/m111......./s1.

What are the key properties of (2R,5R)-2-[2-chloro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-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;(5R)-2-[2-chloro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-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;(2R,5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(4-propan-2-ylpiperazin-1-yl)phenyl]-5-methyl-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?

(2R,5R)-2-[2-chloro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-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;(5R)-2-[2-chloro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-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;(2R,5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(4-propan-2-ylpiperazin-1-yl)phenyl]-5-methyl-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 2139.89 g/mol, XLogP of 21.76, 24 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R)-2-[2-chloro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-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;(5R)-2-[2-chloro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-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;(2R,5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(4-propan-2-ylpiperazin-1-yl)phenyl]-5-methyl-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 161064714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).