[(4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methyl (1E)-N-[(Z)-propylideneamino]ethanimidothioate

C38H46ClN7O4S — CID 89186291

About [(4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methyl (1E)-N-[(Z)-propylideneamino]ethanimidothioate

[(4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methyl (1E)-N-[(Z)-propylideneamino]ethanimidothioate (PubChem CID 89186291) has the molecular formula C38H46ClN7O4S and a molecular weight of 732.35 g/mol. Its IUPAC name is [(4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methyl (1E)-N-[(Z)-propylideneamino]ethanimidothioate.

Molecular Properties

• Compound Name: [(4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methyl (1E)-N-[(Z)-propylideneamino]ethanimidothioate
• PubChem CID: 89186291
• Molecular Formula: C38H46ClN7O4S
• Molecular Weight: 732.35 g/mol
• Exact Mass: 731.30
• IUPAC Name: [(4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methyl (1E)-N-[(Z)-propylideneamino]ethanimidothioate
• SMILES: CC/C=N\N=C(/C)SCC1(c2ccc(Cl)cc2)OC[C@@H](COc2ccc(N3CCN(c4ccc(-n5cnn(C(C)CC)c5=O)cc4)CC3)cc2)O1
• InChI: InChI=1S/C38H46ClN7O4S/c1-5-19-40-42-29(4)51-26-38(30-7-9-31(39)10-8-30)49-25-36(50-38)24-48-35-17-15-33(16-18-35)44-22-20-43(21-23-44)32-11-13-34(14-12-32)45-27-41-46(37(45)47)28(3)6-2/h7-19,27-28,36H,5-6,20-26H2,1-4H3/b40-19-,42-29+/t28?,36-,38?/m1/s1
• InChIKey: YSVLORRDMYTPEM-LHCCEBGFSA-N
• XLogP: 7.18
• TPSA: 98.71 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	732.35
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methyl (1E)-N-[(Z)-propylideneamino]ethanimidothioate?

The IUPAC name of [(4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methyl (1E)-N-[(Z)-propylideneamino]ethanimidothioate (CID 89186291) is [(4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methyl (1E)-N-[(Z)-propylideneamino]ethanimidothioate.

What is the SMILES notation for [(4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methyl (1E)-N-[(Z)-propylideneamino]ethanimidothioate?

The canonical SMILES for [(4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methyl (1E)-N-[(Z)-propylideneamino]ethanimidothioate is CC/C=N\N=C(/C)SCC1(c2ccc(Cl)cc2)OC[C@@H](COc2ccc(N3CCN(c4ccc(-n5cnn(C(C)CC)c5=O)cc4)CC3)cc2)O1.

What is the InChIKey of [(4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methyl (1E)-N-[(Z)-propylideneamino]ethanimidothioate?

The InChIKey is YSVLORRDMYTPEM-LHCCEBGFSA-N. The full InChI is InChI=1S/C38H46ClN7O4S/c1-5-19-40-42-29(4)51-26-38(30-7-9-31(39)10-8-30)49-25-36(50-38)24-48-35-17-15-33(16-18-35)44-22-20-43(21-23-44)32-11-13-34(14-12-32)45-27-41-46(37(45)47)28(3)6-2/h7-19,27-28,36H,5-6,20-26H2,1-4H3/b40-19-,42-29+/t28?,36-,38?/m1/s1.

What are the key properties of [(4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methyl (1E)-N-[(Z)-propylideneamino]ethanimidothioate?

[(4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methyl (1E)-N-[(Z)-propylideneamino]ethanimidothioate has a molecular weight of 732.35 g/mol, XLogP of 7.18, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methyl (1E)-N-[(Z)-propylideneamino]ethanimidothioate is sourced from PubChem (CID 89186291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).