5-[[4-[2-[[1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-4-yl]-methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C50H57F2N9O7S — CID 141260480

About 5-[[4-[2-[[1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-4-yl]-methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[2-[[1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-4-yl]-methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 141260480) has the molecular formula C50H57F2N9O7S and a molecular weight of 966.12 g/mol. Its IUPAC name is 5-[[4-[2-[[1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-4-yl]-methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[4-[2-[[1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-4-yl]-methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 141260480
• Molecular Formula: C50H57F2N9O7S
• Molecular Weight: 966.12 g/mol
• Exact Mass: 965.41
• IUPAC Name: 5-[[4-[2-[[1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-4-yl]-methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• SMILES: CC(C)N1C(=O)N(c2ccc(N3CCN(c4ccc(OC[C@H]5OC[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)C(C)C1(C)N(C)CCOc1ccc(CC2SC(=O)NC2=O)cc1
• InChI: InChI=1S/C50H57F2N9O7S/c1-33(2)61-48(64)60(34(3)49(61,4)56(5)24-25-65-40-15-6-35(7-16-40)26-44-46(62)55-47(63)69-44)39-11-9-37(10-12-39)57-20-22-58(23-21-57)38-13-17-41(18-14-38)66-28-45-67-30-50(68-45,29-59-32-53-31-54-59)42-19-8-36(51)27-43(42)52/h6-19,27,31-34,44-45H,20-26,28-30H2,1-5H3,(H,55,62,63)/t34?,44?,45-,49?,50+/m0/s1
• InChIKey: CZADIJSHWYTJPO-JMDRHPKQSA-N
• XLogP: 6.89
• TPSA: 147.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.12
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[[1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-4-yl]-methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[4-[2-[[1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-4-yl]-methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 141260480) is 5-[[4-[2-[[1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-4-yl]-methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[4-[2-[[1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-4-yl]-methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[4-[2-[[1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-4-yl]-methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is CC(C)N1C(=O)N(c2ccc(N3CCN(c4ccc(OC[C@H]5OC[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)C(C)C1(C)N(C)CCOc1ccc(CC2SC(=O)NC2=O)cc1.

What is the InChIKey of 5-[[4-[2-[[1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-4-yl]-methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is CZADIJSHWYTJPO-JMDRHPKQSA-N. The full InChI is InChI=1S/C50H57F2N9O7S/c1-33(2)61-48(64)60(34(3)49(61,4)56(5)24-25-65-40-15-6-35(7-16-40)26-44-46(62)55-47(63)69-44)39-11-9-37(10-12-39)57-20-22-58(23-21-57)38-13-17-41(18-14-38)66-28-45-67-30-50(68-45,29-59-32-53-31-54-59)42-19-8-36(51)27-43(42)52/h6-19,27,31-34,44-45H,20-26,28-30H2,1-5H3,(H,55,62,63)/t34?,44?,45-,49?,50+/m0/s1.

What are the key properties of 5-[[4-[2-[[1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-4-yl]-methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

5-[[4-[2-[[1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-4-yl]-methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 966.12 g/mol, XLogP of 6.89, 17 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[2-[[1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-4-yl]-methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 141260480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).