tert-butyl N-[3-(5-methoxy-1,3-benzothiazol-6-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]carbamate

C26H34N4O4SSi — CID 163251197

IUPACtert-butyl N-[3-(5-methoxy-1,3-benzothiazol-6-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]carbamate
SMILESCOc1cc2ncsc2cc1-c1cn(COCC[Si](C)(C)C)c2nc(NC(=O)OC(C)(C)C)ccc12
InChIInChI=1S/C26H34N4O4SSi/c1-26(2,3)34-25(31)29-23-9-8-17-19(18-12-22-20(27-15-35-22)13-21(18)32-4)14-30(24(17)28-23)16-33-10-11-36(5,6)7/h8-9,12-15H,10-11,16H2,1-7H3,(H,28,29,31)
InChIKeyVEIXVUZNJIBLDT-UHFFFAOYSA-N
MW526.74 g/mol
LogP6.98
Rot. Bonds8

About tert-butyl N-[3-(5-methoxy-1,3-benzothiazol-6-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]carbamate

tert-butyl N-[3-(5-methoxy-1,3-benzothiazol-6-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]carbamate (PubChem CID 163251197) has the molecular formula C26H34N4O4SSi and a molecular weight of 526.74 g/mol. Its IUPAC name is tert-butyl N-[3-(5-methoxy-1,3-benzothiazol-6-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(5-methoxy-1,3-benzothiazol-6-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]carbamate
PubChem CID163251197
Molecular FormulaC26H34N4O4SSi
Molecular Weight526.74 g/mol
Exact Mass526.21
IUPAC Nametert-butyl N-[3-(5-methoxy-1,3-benzothiazol-6-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]carbamate
SMILESCOc1cc2ncsc2cc1-c1cn(COCC[Si](C)(C)C)c2nc(NC(=O)OC(C)(C)C)ccc12
InChIInChI=1S/C26H34N4O4SSi/c1-26(2,3)34-25(31)29-23-9-8-17-19(18-12-22-20(27-15-35-22)13-21(18)32-4)14-30(24(17)28-23)16-33-10-11-36(5,6)7/h8-9,12-15H,10-11,16H2,1-7H3,(H,28,29,31)
InChIKeyVEIXVUZNJIBLDT-UHFFFAOYSA-N
XLogP6.98
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.74
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(6-methoxy-1,3-benzothiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-amine
CID 163251080
cis-(1R,2R)-2-fluoro-N-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide
CID 163252137
tert-butyl N-[3-[6-(cyclopropanecarbonylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]-N-methylcarbamate
CID 163251656
N-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-3-(hydroxymethyl)cyclopropane-1-carboxamide
CID 174055627
cis-(1R,2R)-N-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-[(4-ethylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide
CID 163251962
N-[3-(2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 163251034
N-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-5-azaspiro[2.3]hexane-2-carboxamide
CID 163251486
2-[[6-chloro-3-(7-methoxy-[1,2,4]triazolo[4,3-a]pyridin-6-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
CID 163251444
N-[3-(3-hydroxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 163252146
N-[3-(4-cyclopropyloxy-2-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide
CID 174055725
cis-(1R,2R)-N-[3-(4-cyclobutyloxy-2-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-formylcyclopropane-1-carboxamide
CID 163251103
methyl 2-[[3-(4-cyclobutyloxy-2-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]cyclopropane-1-carboxylate
CID 174055588

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(5-methoxy-1,3-benzothiazol-6-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(5-methoxy-1,3-benzothiazol-6-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]carbamate (CID 163251197) is tert-butyl N-[3-(5-methoxy-1,3-benzothiazol-6-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(5-methoxy-1,3-benzothiazol-6-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(5-methoxy-1,3-benzothiazol-6-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]carbamate is COc1cc2ncsc2cc1-c1cn(COCC[Si](C)(C)C)c2nc(NC(=O)OC(C)(C)C)ccc12.
What is the InChIKey of tert-butyl N-[3-(5-methoxy-1,3-benzothiazol-6-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]carbamate?
The InChIKey is VEIXVUZNJIBLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4SSi/c1-26(2,3)34-25(31)29-23-9-8-17-19(18-12-22-20(27-15-35-22)13-21(18)32-4)14-30(24(17)28-23)16-33-10-11-36(5,6)7/h8-9,12-15H,10-11,16H2,1-7H3,(H,28,29,31).
What are the key properties of tert-butyl N-[3-(5-methoxy-1,3-benzothiazol-6-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]carbamate?
tert-butyl N-[3-(5-methoxy-1,3-benzothiazol-6-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]carbamate has a molecular weight of 526.74 g/mol, XLogP of 6.98, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(5-methoxy-1,3-benzothiazol-6-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]carbamate is sourced from PubChem (CID 163251197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).