(5S)-2-[2-chloro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;bis((5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(4-piperidin-1-ylpiperidin-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);molecular hydrogen

C117H178ClF2N19O9S3 — CID 158691315

About (5S)-2-[2-chloro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;bis((5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(4-piperidin-1-ylpiperidin-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);molecular hydrogen

(5S)-2-[2-chloro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;bis((5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(4-piperidin-1-ylpiperidin-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);molecular hydrogen (PubChem CID 158691315) has the molecular formula C117H178ClF2N19O9S3 and a molecular weight of 2164.48 g/mol. Its IUPAC name is (5S)-2-[2-chloro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;bis((5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(4-piperidin-1-ylpiperidin-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);molecular hydrogen.

Molecular Properties

• Compound Name: (5S)-2-[2-chloro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;bis((5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(4-piperidin-1-ylpiperidin-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);molecular hydrogen
• PubChem CID: 158691315
• Molecular Formula: C117H178ClF2N19O9S3
• Molecular Weight: 2164.48 g/mol
• Exact Mass: 2162.29
• IUPAC Name: (5S)-2-[2-chloro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;bis((5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(4-piperidin-1-ylpiperidin-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);molecular hydrogen
• SMILES: CC(C)(C)CCN1C(=O)[C@H](CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)SC1c1cccc(F)c1N1CCC(N2CCCCC2)CC1.CC(C)(C)CCN1C(=O)[C@H](CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)SC1c1cccc(F)c1N1CCC(N2CCCCC2)CC1.CC(C)N1CCN(c2cccc(Cl)c2C2S[C@@H](CC(=O)N3CCC(n4c(=O)[nH]c5ncccc54)CC3)C(=O)N2CCC(C)(C)C)CC1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/2C41H57FN6O3S.C35H48ClN7O3S.8H2/c2*1-41(2,3)19-27-48-38(50)35(28-36(49)45-22-17-31(18-23-45)47-26-14-29-10-5-6-13-34(29)43-40(47)51)52-39(48)32-11-9-12-33(42)37(32)46-24-15-30(16-25-46)44-20-7-4-8-21-44;1-23(2)39-18-20-40(21-19-39)26-9-6-8-25(36)30(26)33-42(17-13-35(3,4)5)32(45)28(47-33)22-29(44)41-15-11-24(12-16-41)43-27-10-7-14-37-31(27)38-34(43)46;;;;;;;;/h2*5-6,9-13,30-31,35,39H,4,7-8,14-28H2,1-3H3,(H,43,51);6-10,14,23-24,28,33H,11-13,15-22H2,1-5H3,(H,37,38,46);8*1H/t2*35-,39?;28-,33?;;;;;;;;/m000......../s1
• InChIKey: IGJPSFKHJKALIC-XYWOPHJDSA-N
• XLogP: 21.77
• TPSA: 256.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2164.48
LogP ≤ 5	21.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[2-chloro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;bis((5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(4-piperidin-1-ylpiperidin-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);molecular hydrogen?

The IUPAC name of (5S)-2-[2-chloro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;bis((5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(4-piperidin-1-ylpiperidin-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);molecular hydrogen (CID 158691315) is (5S)-2-[2-chloro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;bis((5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(4-piperidin-1-ylpiperidin-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);molecular hydrogen.

What is the SMILES notation for (5S)-2-[2-chloro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;bis((5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(4-piperidin-1-ylpiperidin-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);molecular hydrogen?

The canonical SMILES for (5S)-2-[2-chloro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;bis((5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(4-piperidin-1-ylpiperidin-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);molecular hydrogen is CC(C)(C)CCN1C(=O)[C@H](CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)SC1c1cccc(F)c1N1CCC(N2CCCCC2)CC1.CC(C)(C)CCN1C(=O)[C@H](CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)SC1c1cccc(F)c1N1CCC(N2CCCCC2)CC1.CC(C)N1CCN(c2cccc(Cl)c2C2S[C@@H](CC(=O)N3CCC(n4c(=O)[nH]c5ncccc54)CC3)C(=O)N2CCC(C)(C)C)CC1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of (5S)-2-[2-chloro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;bis((5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(4-piperidin-1-ylpiperidin-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);molecular hydrogen?

The InChIKey is IGJPSFKHJKALIC-XYWOPHJDSA-N. The full InChI is InChI=1S/2C41H57FN6O3S.C35H48ClN7O3S.8H2/c2*1-41(2,3)19-27-48-38(50)35(28-36(49)45-22-17-31(18-23-45)47-26-14-29-10-5-6-13-34(29)43-40(47)51)52-39(48)32-11-9-12-33(42)37(32)46-24-15-30(16-25-46)44-20-7-4-8-21-44;1-23(2)39-18-20-40(21-19-39)26-9-6-8-25(36)30(26)33-42(17-13-35(3,4)5)32(45)28(47-33)22-29(44)41-15-11-24(12-16-41)43-27-10-7-14-37-31(27)38-34(43)46;;;;;;;;/h2*5-6,9-13,30-31,35,39H,4,7-8,14-28H2,1-3H3,(H,43,51);6-10,14,23-24,28,33H,11-13,15-22H2,1-5H3,(H,37,38,46);8*1H/t2*35-,39?;28-,33?;;;;;;;;/m000......../s1.

What are the key properties of (5S)-2-[2-chloro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;bis((5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(4-piperidin-1-ylpiperidin-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);molecular hydrogen?

(5S)-2-[2-chloro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;bis((5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(4-piperidin-1-ylpiperidin-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);molecular hydrogen has a molecular weight of 2164.48 g/mol, XLogP of 21.77, 24 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-[2-chloro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;bis((5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(4-piperidin-1-ylpiperidin-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);molecular hydrogen is sourced from PubChem (CID 158691315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).