tert-butyl (3R)-3-[[5-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate

C25H38N6O3SSi — CID 155634614

About tert-butyl (3R)-3-[[5-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[5-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 155634614) has the molecular formula C25H38N6O3SSi and a molecular weight of 530.77 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[5-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[5-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
• PubChem CID: 155634614
• Molecular Formula: C25H38N6O3SSi
• Molecular Weight: 530.77 g/mol
• Exact Mass: 530.25
• IUPAC Name: tert-butyl (3R)-3-[[5-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@H](Nc2c(-c3nncs3)cnc3c2ccn3COCC[Si](C)(C)C)C1
• InChI: InChI=1S/C25H38N6O3SSi/c1-25(2,3)34-24(32)30-10-7-8-18(15-30)28-21-19-9-11-31(17-33-12-13-36(4,5)6)22(19)26-14-20(21)23-29-27-16-35-23/h9,11,14,16,18H,7-8,10,12-13,15,17H2,1-6H3,(H,26,28)/t18-/m1/s1
• InChIKey: QWGLBTDYSSUDEI-GOSISDBHSA-N
• XLogP: 5.68
• TPSA: 94.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.77
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[5-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[5-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate (CID 155634614) is tert-butyl (3R)-3-[[5-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[5-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[5-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](Nc2c(-c3nncs3)cnc3c2ccn3COCC[Si](C)(C)C)C1.

What is the InChIKey of tert-butyl (3R)-3-[[5-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate?

The InChIKey is QWGLBTDYSSUDEI-GOSISDBHSA-N. The full InChI is InChI=1S/C25H38N6O3SSi/c1-25(2,3)34-24(32)30-10-7-8-18(15-30)28-21-19-9-11-31(17-33-12-13-36(4,5)6)22(19)26-14-20(21)23-29-27-16-35-23/h9,11,14,16,18H,7-8,10,12-13,15,17H2,1-6H3,(H,26,28)/t18-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[5-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate?

tert-butyl (3R)-3-[[5-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 530.77 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[5-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 155634614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).