tert-butyl 4-[[2-[5-[(4S)-3-cyano-2-(dimethylaminomethylideneamino)-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-pyridinyl]oxy]piperidine-1-carboxylate

C37H50N8O5S — CID 174082329

About tert-butyl 4-[[2-[5-[(4S)-3-cyano-2-(dimethylaminomethylideneamino)-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-pyridinyl]oxy]piperidine-1-carboxylate

tert-butyl 4-[[2-[5-[(4S)-3-cyano-2-(dimethylaminomethylideneamino)-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-pyridinyl]oxy]piperidine-1-carboxylate (PubChem CID 174082329) has the molecular formula C37H50N8O5S and a molecular weight of 718.93 g/mol. Its IUPAC name is tert-butyl 4-[[2-[5-[(4S)-3-cyano-2-(dimethylaminomethylideneamino)-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-pyridinyl]oxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[2-[5-[(4S)-3-cyano-2-(dimethylaminomethylideneamino)-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-pyridinyl]oxy]piperidine-1-carboxylate
• PubChem CID: 174082329
• Molecular Formula: C37H50N8O5S
• Molecular Weight: 718.93 g/mol
• Exact Mass: 718.36
• IUPAC Name: tert-butyl 4-[[2-[5-[(4S)-3-cyano-2-(dimethylaminomethylideneamino)-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-pyridinyl]oxy]piperidine-1-carboxylate
• SMILES: C[C@H](Oc1cc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc(-c2noc([C@@]3(C)CCCc4sc(N=CN(C)C)c(C#N)c43)n2)n1)[C@@H]1CCCN1C
• InChI: InChI=1S/C37H50N8O5S/c1-23(28-11-10-16-44(28)8)47-30-20-25(48-24-13-17-45(18-14-24)35(46)49-36(2,3)4)19-27(40-30)32-41-34(50-42-32)37(5)15-9-12-29-31(37)26(21-38)33(51-29)39-22-43(6)7/h19-20,22-24,28H,9-18H2,1-8H3/t23-,28-,37-/m0/s1
• InChIKey: INQUZFJVMMOVOW-SAHPQPTMSA-N
• XLogP: 6.57
• TPSA: 142.44 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	718.93
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[5-[(4S)-3-cyano-2-(dimethylaminomethylideneamino)-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-pyridinyl]oxy]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[2-[5-[(4S)-3-cyano-2-(dimethylaminomethylideneamino)-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-pyridinyl]oxy]piperidine-1-carboxylate (CID 174082329) is tert-butyl 4-[[2-[5-[(4S)-3-cyano-2-(dimethylaminomethylideneamino)-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-pyridinyl]oxy]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[2-[5-[(4S)-3-cyano-2-(dimethylaminomethylideneamino)-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-pyridinyl]oxy]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[2-[5-[(4S)-3-cyano-2-(dimethylaminomethylideneamino)-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-pyridinyl]oxy]piperidine-1-carboxylate is C[C@H](Oc1cc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc(-c2noc([C@@]3(C)CCCc4sc(N=CN(C)C)c(C#N)c43)n2)n1)[C@@H]1CCCN1C.

What is the InChIKey of tert-butyl 4-[[2-[5-[(4S)-3-cyano-2-(dimethylaminomethylideneamino)-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-pyridinyl]oxy]piperidine-1-carboxylate?

The InChIKey is INQUZFJVMMOVOW-SAHPQPTMSA-N. The full InChI is InChI=1S/C37H50N8O5S/c1-23(28-11-10-16-44(28)8)47-30-20-25(48-24-13-17-45(18-14-24)35(46)49-36(2,3)4)19-27(40-30)32-41-34(50-42-32)37(5)15-9-12-29-31(37)26(21-38)33(51-29)39-22-43(6)7/h19-20,22-24,28H,9-18H2,1-8H3/t23-,28-,37-/m0/s1.

What are the key properties of tert-butyl 4-[[2-[5-[(4S)-3-cyano-2-(dimethylaminomethylideneamino)-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-pyridinyl]oxy]piperidine-1-carboxylate?

tert-butyl 4-[[2-[5-[(4S)-3-cyano-2-(dimethylaminomethylideneamino)-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-pyridinyl]oxy]piperidine-1-carboxylate has a molecular weight of 718.93 g/mol, XLogP of 6.57, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[2-[5-[(4S)-3-cyano-2-(dimethylaminomethylideneamino)-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-pyridinyl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 174082329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).