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]-1-(3-fluoro-4-pentoxyanilino)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3-propan-2-yl-1,3-thiazolidin-2-one

C53H67F3N8O6S — CID 140573232

About 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]-1-(3-fluoro-4-pentoxyanilino)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3-propan-2-yl-1,3-thiazolidin-2-one

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]-1-(3-fluoro-4-pentoxyanilino)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3-propan-2-yl-1,3-thiazolidin-2-one (PubChem CID 140573232) has the molecular formula C53H67F3N8O6S and a molecular weight of 1001.23 g/mol. Its IUPAC name is 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]-1-(3-fluoro-4-pentoxyanilino)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3-propan-2-yl-1,3-thiazolidin-2-one.

Molecular Properties

• Compound Name: 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]-1-(3-fluoro-4-pentoxyanilino)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3-propan-2-yl-1,3-thiazolidin-2-one
• PubChem CID: 140573232
• Molecular Formula: C53H67F3N8O6S
• Molecular Weight: 1001.23 g/mol
• Exact Mass: 1000.49
• IUPAC Name: 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]-1-(3-fluoro-4-pentoxyanilino)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3-propan-2-yl-1,3-thiazolidin-2-one
• SMILES: CCCCCOc1ccc(NS2(c3ccc(N4CCN(c5ccc(OC[C@H]6OC[C@](Cn7cncn7)(c7ccc(F)cc7F)O6)cc5)CC4)cc3)CC(CN3CCC(CO)CC3)N(C(C)C)C2=O)cc1F
• InChI: InChI=1S/C53H67F3N8O6S/c1-4-5-6-27-67-50-18-8-41(29-49(50)56)59-71(33-44(64(38(2)3)52(71)66)30-60-21-19-39(31-65)20-22-60)46-15-11-43(12-16-46)62-25-23-61(24-26-62)42-9-13-45(14-10-42)68-32-51-69-35-53(70-51,34-63-37-57-36-58-63)47-17-7-40(54)28-48(47)55/h7-18,28-29,36-39,44,51,59,65H,4-6,19-27,30-35H2,1-3H3/t44?,51-,53+/m0/s1
• InChIKey: JWSHUWNBAGVWSU-HYEYAZCGSA-N
• XLogP: 9.05
• TPSA: 129.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.23
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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]-1-(3-fluoro-4-pentoxyanilino)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3-propan-2-yl-1,3-thiazolidin-2-one?

The IUPAC name of 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]-1-(3-fluoro-4-pentoxyanilino)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3-propan-2-yl-1,3-thiazolidin-2-one (CID 140573232) is 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]-1-(3-fluoro-4-pentoxyanilino)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3-propan-2-yl-1,3-thiazolidin-2-one.

What is the SMILES notation for 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]-1-(3-fluoro-4-pentoxyanilino)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3-propan-2-yl-1,3-thiazolidin-2-one?

The canonical SMILES for 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]-1-(3-fluoro-4-pentoxyanilino)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3-propan-2-yl-1,3-thiazolidin-2-one is CCCCCOc1ccc(NS2(c3ccc(N4CCN(c5ccc(OC[C@H]6OC[C@](Cn7cncn7)(c7ccc(F)cc7F)O6)cc5)CC4)cc3)CC(CN3CCC(CO)CC3)N(C(C)C)C2=O)cc1F.

What is the InChIKey of 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]-1-(3-fluoro-4-pentoxyanilino)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3-propan-2-yl-1,3-thiazolidin-2-one?

The InChIKey is JWSHUWNBAGVWSU-HYEYAZCGSA-N. The full InChI is InChI=1S/C53H67F3N8O6S/c1-4-5-6-27-67-50-18-8-41(29-49(50)56)59-71(33-44(64(38(2)3)52(71)66)30-60-21-19-39(31-65)20-22-60)46-15-11-43(12-16-46)62-25-23-61(24-26-62)42-9-13-45(14-10-42)68-32-51-69-35-53(70-51,34-63-37-57-36-58-63)47-17-7-40(54)28-48(47)55/h7-18,28-29,36-39,44,51,59,65H,4-6,19-27,30-35H2,1-3H3/t44?,51-,53+/m0/s1.

What are the key properties of 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]-1-(3-fluoro-4-pentoxyanilino)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3-propan-2-yl-1,3-thiazolidin-2-one?

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]-1-(3-fluoro-4-pentoxyanilino)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3-propan-2-yl-1,3-thiazolidin-2-one has a molecular weight of 1001.23 g/mol, XLogP of 9.05, 20 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-1-(3-fluoro-4-pentoxyanilino)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3-propan-2-yl-1,3-thiazolidin-2-one is sourced from PubChem (CID 140573232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).