6-[3-(6-bromo-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-N-tert-butylimidazo[1,2-a]pyridin-8-amine

C32H41BrN4O3SSi — CID 59151190

IUPAC6-[3-(6-bromo-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-N-tert-butylimidazo[1,2-a]pyridin-8-amine
SMILESCC(C)(C)Nc1cc(-c2cccc(N3CCc4cc(Br)ccc4S3(=O)=O)c2CO[Si](C)(C)C(C)(C)C)cn2ccnc12
InChIInChI=1S/C32H41BrN4O3SSi/c1-31(2,3)35-27-19-23(20-36-17-15-34-30(27)36)25-10-9-11-28(26(25)21-40-42(7,8)32(4,5)6)37-16-14-22-18-24(33)12-13-29(22)41(37,38)39/h9-13,15,17-20,35H,14,16,21H2,1-8H3
InChIKeySGFLVMXAYLDJPA-UHFFFAOYSA-N
MW669.76 g/mol
LogP8.25
Rot. Bonds6

About 6-[3-(6-bromo-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-N-tert-butylimidazo[1,2-a]pyridin-8-amine

6-[3-(6-bromo-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-N-tert-butylimidazo[1,2-a]pyridin-8-amine (PubChem CID 59151190) has the molecular formula C32H41BrN4O3SSi and a molecular weight of 669.76 g/mol. Its IUPAC name is 6-[3-(6-bromo-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-N-tert-butylimidazo[1,2-a]pyridin-8-amine.

Molecular Properties

Compound Name6-[3-(6-bromo-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-N-tert-butylimidazo[1,2-a]pyridin-8-amine
PubChem CID59151190
Molecular FormulaC32H41BrN4O3SSi
Molecular Weight669.76 g/mol
Exact Mass668.19
IUPAC Name6-[3-(6-bromo-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-N-tert-butylimidazo[1,2-a]pyridin-8-amine
SMILESCC(C)(C)Nc1cc(-c2cccc(N3CCc4cc(Br)ccc4S3(=O)=O)c2CO[Si](C)(C)C(C)(C)C)cn2ccnc12
InChIInChI=1S/C32H41BrN4O3SSi/c1-31(2,3)35-27-19-23(20-36-17-15-34-30(27)36)25-10-9-11-28(26(25)21-40-42(7,8)32(4,5)6)37-16-14-22-18-24(33)12-13-29(22)41(37,38)39/h9-13,15,17-20,35H,14,16,21H2,1-8H3
InChIKeySGFLVMXAYLDJPA-UHFFFAOYSA-N
XLogP8.25
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.76
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[3-(6-bromo-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-N-tert-butylimidazo[1,2-a]pyridin-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(6-bromo-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-N-tert-butylimidazo[1,2-a]pyridin-8-amine?
The IUPAC name of 6-[3-(6-bromo-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-N-tert-butylimidazo[1,2-a]pyridin-8-amine (CID 59151190) is 6-[3-(6-bromo-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-N-tert-butylimidazo[1,2-a]pyridin-8-amine.
What is the SMILES notation for 6-[3-(6-bromo-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-N-tert-butylimidazo[1,2-a]pyridin-8-amine?
The canonical SMILES for 6-[3-(6-bromo-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-N-tert-butylimidazo[1,2-a]pyridin-8-amine is CC(C)(C)Nc1cc(-c2cccc(N3CCc4cc(Br)ccc4S3(=O)=O)c2CO[Si](C)(C)C(C)(C)C)cn2ccnc12.
What is the InChIKey of 6-[3-(6-bromo-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-N-tert-butylimidazo[1,2-a]pyridin-8-amine?
The InChIKey is SGFLVMXAYLDJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41BrN4O3SSi/c1-31(2,3)35-27-19-23(20-36-17-15-34-30(27)36)25-10-9-11-28(26(25)21-40-42(7,8)32(4,5)6)37-16-14-22-18-24(33)12-13-29(22)41(37,38)39/h9-13,15,17-20,35H,14,16,21H2,1-8H3.
What are the key properties of 6-[3-(6-bromo-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-N-tert-butylimidazo[1,2-a]pyridin-8-amine?
6-[3-(6-bromo-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-N-tert-butylimidazo[1,2-a]pyridin-8-amine has a molecular weight of 669.76 g/mol, XLogP of 8.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(6-bromo-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-N-tert-butylimidazo[1,2-a]pyridin-8-amine is sourced from PubChem (CID 59151190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).