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

C25H38N6O3SSi — CID 167700576

IUPACtert-butyl 3-[[5-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2c(-c3nncs3)cnc3c2ccn3COCC[Si](C)(C)C)C1
InChIInChI=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)
InChIKeyQWGLBTDYSSUDEI-UHFFFAOYSA-N
MW530.77 g/mol
LogP5.68
Rot. Bonds8

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

tert-butyl 3-[[5-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 167700576) has the molecular formula C25H38N6O3SSi and a molecular weight of 530.77 g/mol. Its IUPAC name is tert-butyl 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 Nametert-butyl 3-[[5-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
PubChem CID167700576
Molecular FormulaC25H38N6O3SSi
Molecular Weight530.77 g/mol
Exact Mass530.25
IUPAC Nametert-butyl 3-[[5-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2c(-c3nncs3)cnc3c2ccn3COCC[Si](C)(C)C)C1
InChIInChI=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)
InChIKeyQWGLBTDYSSUDEI-UHFFFAOYSA-N
XLogP5.68
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.77
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 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 3-[[5-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate (CID 167700576) is tert-butyl 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 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 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)N1CCCC(Nc2c(-c3nncs3)cnc3c2ccn3COCC[Si](C)(C)C)C1.
What is the InChIKey of tert-butyl 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-UHFFFAOYSA-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).
What are the key properties of tert-butyl 3-[[5-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl 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 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 167700576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).