tert-butyl 4-[6-[5-[(4S)-3-cyano-2-(dimethylaminomethylideneamino)-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-2-[(1S)-1-[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]piperazine-1-carboxylate

C36H50N10O4S — CID 174082343

About tert-butyl 4-[6-[5-[(4S)-3-cyano-2-(dimethylaminomethylideneamino)-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-2-[(1S)-1-[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[6-[5-[(4S)-3-cyano-2-(dimethylaminomethylideneamino)-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-2-[(1S)-1-[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 174082343) has the molecular formula C36H50N10O4S and a molecular weight of 718.93 g/mol. Its IUPAC name is tert-butyl 4-[6-[5-[(4S)-3-cyano-2-(dimethylaminomethylideneamino)-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-2-[(1S)-1-[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-[5-[(4S)-3-cyano-2-(dimethylaminomethylideneamino)-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-2-[(1S)-1-[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 174082343
• Molecular Formula: C36H50N10O4S
• Molecular Weight: 718.93 g/mol
• Exact Mass: 718.37
• IUPAC Name: tert-butyl 4-[6-[5-[(4S)-3-cyano-2-(dimethylaminomethylideneamino)-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-2-[(1S)-1-[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: C[C@H](Oc1nc(-c2noc([C@@]3(C)CCCc4sc(N=CN(C)C)c(C#N)c43)n2)cc(N2CCN(C(=O)OC(C)(C)C)CC2)n1)[C@@H]1CC[C@H](C)N1C
• InChI: InChI=1S/C36H50N10O4S/c1-22-12-13-26(44(22)9)23(2)48-33-39-25(19-28(40-33)45-15-17-46(18-16-45)34(47)49-35(3,4)5)30-41-32(50-42-30)36(6)14-10-11-27-29(36)24(20-37)31(51-27)38-21-43(7)8/h19,21-23,26H,10-18H2,1-9H3/t22-,23-,26-,36-/m0/s1
• InChIKey: GXAAGEDLLXIVSR-YIOVEUSFSA-N
• XLogP: 5.63
• TPSA: 149.34 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	718.93
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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-[6-[5-[(4S)-3-cyano-2-(dimethylaminomethylideneamino)-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-2-[(1S)-1-[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-[5-[(4S)-3-cyano-2-(dimethylaminomethylideneamino)-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-2-[(1S)-1-[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]piperazine-1-carboxylate (CID 174082343) is tert-butyl 4-[6-[5-[(4S)-3-cyano-2-(dimethylaminomethylideneamino)-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-2-[(1S)-1-[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]piperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[6-[5-[(4S)-3-cyano-2-(dimethylaminomethylideneamino)-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-2-[(1S)-1-[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]piperazine-1-carboxylate is C[C@H](Oc1nc(-c2noc([C@@]3(C)CCCc4sc(N=CN(C)C)c(C#N)c43)n2)cc(N2CCN(C(=O)OC(C)(C)C)CC2)n1)[C@@H]1CC[C@H](C)N1C.

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

The InChIKey is GXAAGEDLLXIVSR-YIOVEUSFSA-N. The full InChI is InChI=1S/C36H50N10O4S/c1-22-12-13-26(44(22)9)23(2)48-33-39-25(19-28(40-33)45-15-17-46(18-16-45)34(47)49-35(3,4)5)30-41-32(50-42-30)36(6)14-10-11-27-29(36)24(20-37)31(51-27)38-21-43(7)8/h19,21-23,26H,10-18H2,1-9H3/t22-,23-,26-,36-/m0/s1.

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

tert-butyl 4-[6-[5-[(4S)-3-cyano-2-(dimethylaminomethylideneamino)-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-2-[(1S)-1-[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 718.93 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-[5-[(4S)-3-cyano-2-(dimethylaminomethylideneamino)-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-2-[(1S)-1-[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 174082343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).