2-[5-[4-[4-[2-[2-[2-(3-tert-butylazetidin-1-yl)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;bis(2-[5-[6-[4-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide);2-[5-[4-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;3,3-dimethyl-N-[4-[[2-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]acetyl]amino]butyl]butanamide

C202H248N30O22S5 — CID 157249378

About 2-[5-[4-[4-[2-[2-[2-(3-tert-butylazetidin-1-yl)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;bis(2-[5-[6-[4-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide);2-[5-[4-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;3,3-dimethyl-N-[4-[[2-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]acetyl]amino]butyl]butanamide

2-[5-[4-[4-[2-[2-[2-(3-tert-butylazetidin-1-yl)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;bis(2-[5-[6-[4-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide);2-[5-[4-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;3,3-dimethyl-N-[4-[[2-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]acetyl]amino]butyl]butanamide (PubChem CID 157249378) has the molecular formula C202H248N30O22S5 and a molecular weight of 3608.73 g/mol. Its IUPAC name is 2-[5-[4-[4-[2-[2-[2-(3-tert-butylazetidin-1-yl)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;bis(2-[5-[6-[4-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide);2-[5-[4-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;3,3-dimethyl-N-[4-[[2-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]acetyl]amino]butyl]butanamide.

Molecular Properties

• Compound Name: 2-[5-[4-[4-[2-[2-[2-(3-tert-butylazetidin-1-yl)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;bis(2-[5-[6-[4-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide);2-[5-[4-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;3,3-dimethyl-N-[4-[[2-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]acetyl]amino]butyl]butanamide
• PubChem CID: 157249378
• Molecular Formula: C202H248N30O22S5
• Molecular Weight: 3608.73 g/mol
• Exact Mass: 3605.78
• IUPAC Name: 2-[5-[4-[4-[2-[2-[2-(3-tert-butylazetidin-1-yl)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;bis(2-[5-[6-[4-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide);2-[5-[4-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;3,3-dimethyl-N-[4-[[2-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]acetyl]amino]butyl]butanamide
• SMILES: CC(C)(C)C1CN(CCOCCOCCN2CCN(c3ccc(-c4ccc5c(c4)C(=O)N(C(C(=O)Nc4nccs4)c4ccccc4)C5)cc3)CC2)C1.CC(C)(C)CC(=O)NCCCCNC(=O)CN1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cc2)CC1.CC(C)(C)CCOCCOCCN1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cc2)CC1.CC(C)(C)CCOCCOCCOCCN1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cn2)CC1.CC(C)(C)CCOCCOCCOCCN1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cn2)CC1
• InChI: InChI=1S/C42H52N6O4S.C41H49N7O4S.2C40H50N6O5S.C39H47N5O4S/c1-42(2,3)35-29-46(30-35)21-23-52-25-24-51-22-20-45-16-18-47(19-17-45)36-13-11-31(12-14-36)33-9-10-34-28-48(40(50)37(34)27-33)38(32-7-5-4-6-8-32)39(49)44-41-43-15-26-53-41;1-41(2,3)26-35(49)42-17-7-8-18-43-36(50)28-46-20-22-47(23-21-46)33-15-13-29(14-16-33)31-11-12-32-27-48(39(52)34(32)25-31)37(30-9-5-4-6-10-30)38(51)45-40-44-19-24-53-40;2*1-40(2,3)13-20-49-22-24-51-25-23-50-21-19-44-15-17-45(18-16-44)35-12-11-32(28-42-35)31-9-10-33-29-46(38(48)34(33)27-31)36(30-7-5-4-6-8-30)37(47)43-39-41-14-26-52-39;1-39(2,3)15-22-47-24-25-48-23-21-42-17-19-43(20-18-42)33-13-11-29(12-14-33)31-9-10-32-28-44(37(46)34(32)27-31)35(30-7-5-4-6-8-30)36(45)41-38-40-16-26-49-38/h4-15,26-27,35,38H,16-25,28-30H2,1-3H3,(H,43,44,49);4-6,9-16,19,24-25,37H,7-8,17-18,20-23,26-28H2,1-3H3,(H,42,49)(H,43,50)(H,44,45,51);2*4-12,14,26-28,36H,13,15-25,29H2,1-3H3,(H,41,43,47);4-14,16,26-27,35H,15,17-25,28H2,1-3H3,(H,40,41,45)
• InChIKey: AWDWJBJPPLJHOP-UHFFFAOYSA-N
• XLogP: 31.03
• TPSA: 523.42 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 45
• Rotatable Bonds: 77
• Heavy Atoms: 259
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3608.73
LogP ≤ 5	31.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[4-[2-[2-[2-(3-tert-butylazetidin-1-yl)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;bis(2-[5-[6-[4-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide);2-[5-[4-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;3,3-dimethyl-N-[4-[[2-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]acetyl]amino]butyl]butanamide?

The IUPAC name of 2-[5-[4-[4-[2-[2-[2-(3-tert-butylazetidin-1-yl)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;bis(2-[5-[6-[4-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide);2-[5-[4-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;3,3-dimethyl-N-[4-[[2-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]acetyl]amino]butyl]butanamide (CID 157249378) is 2-[5-[4-[4-[2-[2-[2-(3-tert-butylazetidin-1-yl)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;bis(2-[5-[6-[4-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide);2-[5-[4-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;3,3-dimethyl-N-[4-[[2-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]acetyl]amino]butyl]butanamide.

What is the SMILES notation for 2-[5-[4-[4-[2-[2-[2-(3-tert-butylazetidin-1-yl)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;bis(2-[5-[6-[4-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide);2-[5-[4-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;3,3-dimethyl-N-[4-[[2-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]acetyl]amino]butyl]butanamide?

The canonical SMILES for 2-[5-[4-[4-[2-[2-[2-(3-tert-butylazetidin-1-yl)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;bis(2-[5-[6-[4-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide);2-[5-[4-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;3,3-dimethyl-N-[4-[[2-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]acetyl]amino]butyl]butanamide is CC(C)(C)C1CN(CCOCCOCCN2CCN(c3ccc(-c4ccc5c(c4)C(=O)N(C(C(=O)Nc4nccs4)c4ccccc4)C5)cc3)CC2)C1.CC(C)(C)CC(=O)NCCCCNC(=O)CN1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cc2)CC1.CC(C)(C)CCOCCOCCN1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cc2)CC1.CC(C)(C)CCOCCOCCOCCN1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cn2)CC1.CC(C)(C)CCOCCOCCOCCN1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cn2)CC1.

What is the InChIKey of 2-[5-[4-[4-[2-[2-[2-(3-tert-butylazetidin-1-yl)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;bis(2-[5-[6-[4-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide);2-[5-[4-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;3,3-dimethyl-N-[4-[[2-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]acetyl]amino]butyl]butanamide?

The InChIKey is AWDWJBJPPLJHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52N6O4S.C41H49N7O4S.2C40H50N6O5S.C39H47N5O4S/c1-42(2,3)35-29-46(30-35)21-23-52-25-24-51-22-20-45-16-18-47(19-17-45)36-13-11-31(12-14-36)33-9-10-34-28-48(40(50)37(34)27-33)38(32-7-5-4-6-8-32)39(49)44-41-43-15-26-53-41;1-41(2,3)26-35(49)42-17-7-8-18-43-36(50)28-46-20-22-47(23-21-46)33-15-13-29(14-16-33)31-11-12-32-27-48(39(52)34(32)25-31)37(30-9-5-4-6-10-30)38(51)45-40-44-19-24-53-40;2*1-40(2,3)13-20-49-22-24-51-25-23-50-21-19-44-15-17-45(18-16-44)35-12-11-32(28-42-35)31-9-10-33-29-46(38(48)34(33)27-31)36(30-7-5-4-6-8-30)37(47)43-39-41-14-26-52-39;1-39(2,3)15-22-47-24-25-48-23-21-42-17-19-43(20-18-42)33-13-11-29(12-14-33)31-9-10-32-28-44(37(46)34(32)27-31)35(30-7-5-4-6-8-30)36(45)41-38-40-16-26-49-38/h4-15,26-27,35,38H,16-25,28-30H2,1-3H3,(H,43,44,49);4-6,9-16,19,24-25,37H,7-8,17-18,20-23,26-28H2,1-3H3,(H,42,49)(H,43,50)(H,44,45,51);2*4-12,14,26-28,36H,13,15-25,29H2,1-3H3,(H,41,43,47);4-14,16,26-27,35H,15,17-25,28H2,1-3H3,(H,40,41,45).

What are the key properties of 2-[5-[4-[4-[2-[2-[2-(3-tert-butylazetidin-1-yl)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;bis(2-[5-[6-[4-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide);2-[5-[4-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;3,3-dimethyl-N-[4-[[2-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]acetyl]amino]butyl]butanamide?

2-[5-[4-[4-[2-[2-[2-(3-tert-butylazetidin-1-yl)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;bis(2-[5-[6-[4-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide);2-[5-[4-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;3,3-dimethyl-N-[4-[[2-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]acetyl]amino]butyl]butanamide has a molecular weight of 3608.73 g/mol, XLogP of 31.03, 77 rotatable bonds, 7 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[4-[2-[2-[2-(3-tert-butylazetidin-1-yl)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;bis(2-[5-[6-[4-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide);2-[5-[4-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;3,3-dimethyl-N-[4-[[2-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]acetyl]amino]butyl]butanamide is sourced from PubChem (CID 157249378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).