tert-butyl N-[3-[3-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]carbamate

C26H37N5O3SSi — CID 140784002

About tert-butyl N-[3-[3-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]carbamate

tert-butyl N-[3-[3-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]carbamate (PubChem CID 140784002) has the molecular formula C26H37N5O3SSi and a molecular weight of 527.77 g/mol. Its IUPAC name is tert-butyl N-[3-[3-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[3-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]carbamate
• PubChem CID: 140784002
• Molecular Formula: C26H37N5O3SSi
• Molecular Weight: 527.77 g/mol
• Exact Mass: 527.24
• IUPAC Name: tert-butyl N-[3-[3-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CCC=C(c2ccnc3c2c(-c2nncs2)cn3COCC[Si](C)(C)C)C1
• InChI: InChI=1S/C26H37N5O3SSi/c1-26(2,3)34-25(32)29-19-9-7-8-18(14-19)20-10-11-27-23-22(20)21(24-30-28-16-35-24)15-31(23)17-33-12-13-36(4,5)6/h8,10-11,15-16,19H,7,9,12-14,17H2,1-6H3,(H,29,32)
• InChIKey: CNCLYPZGACOPOD-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.77
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 N-[3-[3-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]carbamate?

The IUPAC name of tert-butyl N-[3-[3-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]carbamate (CID 140784002) is tert-butyl N-[3-[3-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[3-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-[3-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]carbamate is CC(C)(C)OC(=O)NC1CCC=C(c2ccnc3c2c(-c2nncs2)cn3COCC[Si](C)(C)C)C1.

What is the InChIKey of tert-butyl N-[3-[3-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]carbamate?

The InChIKey is CNCLYPZGACOPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O3SSi/c1-26(2,3)34-25(32)29-19-9-7-8-18(14-19)20-10-11-27-23-22(20)21(24-30-28-16-35-24)15-31(23)17-33-12-13-36(4,5)6/h8,10-11,15-16,19H,7,9,12-14,17H2,1-6H3,(H,29,32).

What are the key properties of tert-butyl N-[3-[3-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]carbamate?

tert-butyl N-[3-[3-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]carbamate has a molecular weight of 527.77 g/mol, XLogP of 6.33, 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-[3-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]carbamate is sourced from PubChem (CID 140784002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).