2-[4-[5-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-1,2,4-triazol-1-yl]piperidin-1-yl]ethoxy-tert-butyl-dimethylsilane

C26H36BrN5O2SSi — CID 58203866

IUPAC2-[4-[5-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-1,2,4-triazol-1-yl]piperidin-1-yl]ethoxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OCCN1CCC(n2ncnc2-c2nc3c(s2)CCOc2cc(Br)ccc2-3)CC1
InChIInChI=1S/C26H36BrN5O2SSi/c1-26(2,3)36(4,5)34-15-13-31-11-8-19(9-12-31)32-24(28-17-29-32)25-30-23-20-7-6-18(27)16-21(20)33-14-10-22(23)35-25/h6-7,16-17,19H,8-15H2,1-5H3
InChIKeyBYXDBAISTLKSAR-UHFFFAOYSA-N
MW590.66 g/mol
LogP6.42
Rot. Bonds6

About 2-[4-[5-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-1,2,4-triazol-1-yl]piperidin-1-yl]ethoxy-tert-butyl-dimethylsilane

2-[4-[5-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-1,2,4-triazol-1-yl]piperidin-1-yl]ethoxy-tert-butyl-dimethylsilane (PubChem CID 58203866) has the molecular formula C26H36BrN5O2SSi and a molecular weight of 590.66 g/mol. Its IUPAC name is 2-[4-[5-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-1,2,4-triazol-1-yl]piperidin-1-yl]ethoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name2-[4-[5-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-1,2,4-triazol-1-yl]piperidin-1-yl]ethoxy-tert-butyl-dimethylsilane
PubChem CID58203866
Molecular FormulaC26H36BrN5O2SSi
Molecular Weight590.66 g/mol
Exact Mass589.15
IUPAC Name2-[4-[5-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-1,2,4-triazol-1-yl]piperidin-1-yl]ethoxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OCCN1CCC(n2ncnc2-c2nc3c(s2)CCOc2cc(Br)ccc2-3)CC1
InChIInChI=1S/C26H36BrN5O2SSi/c1-26(2,3)36(4,5)34-15-13-31-11-8-19(9-12-31)32-24(28-17-29-32)25-30-23-20-7-6-18(27)16-21(20)33-14-10-22(23)35-25/h6-7,16-17,19H,8-15H2,1-5H3
InChIKeyBYXDBAISTLKSAR-UHFFFAOYSA-N
XLogP6.42
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.66
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[5-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-1,2,4-triazol-1-yl]piperidin-1-yl]ethoxy-tert-butyl-dimethylsilane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-1,2,4-triazol-1-yl]piperidin-1-yl]ethoxy-tert-butyl-dimethylsilane?
The IUPAC name of 2-[4-[5-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-1,2,4-triazol-1-yl]piperidin-1-yl]ethoxy-tert-butyl-dimethylsilane (CID 58203866) is 2-[4-[5-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-1,2,4-triazol-1-yl]piperidin-1-yl]ethoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for 2-[4-[5-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-1,2,4-triazol-1-yl]piperidin-1-yl]ethoxy-tert-butyl-dimethylsilane?
The canonical SMILES for 2-[4-[5-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-1,2,4-triazol-1-yl]piperidin-1-yl]ethoxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)OCCN1CCC(n2ncnc2-c2nc3c(s2)CCOc2cc(Br)ccc2-3)CC1.
What is the InChIKey of 2-[4-[5-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-1,2,4-triazol-1-yl]piperidin-1-yl]ethoxy-tert-butyl-dimethylsilane?
The InChIKey is BYXDBAISTLKSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36BrN5O2SSi/c1-26(2,3)36(4,5)34-15-13-31-11-8-19(9-12-31)32-24(28-17-29-32)25-30-23-20-7-6-18(27)16-21(20)33-14-10-22(23)35-25/h6-7,16-17,19H,8-15H2,1-5H3.
What are the key properties of 2-[4-[5-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-1,2,4-triazol-1-yl]piperidin-1-yl]ethoxy-tert-butyl-dimethylsilane?
2-[4-[5-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-1,2,4-triazol-1-yl]piperidin-1-yl]ethoxy-tert-butyl-dimethylsilane has a molecular weight of 590.66 g/mol, XLogP of 6.42, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-1,2,4-triazol-1-yl]piperidin-1-yl]ethoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 58203866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).