N-(7-bromo-1,5-naphthyridin-2-yl)-5-cyclopentyl-3-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-imine

C21H28BrN5OSSi — CID 90287921

IUPACN-(7-bromo-1,5-naphthyridin-2-yl)-5-cyclopentyl-3-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-imine
SMILESC[Si](C)(C)CCOCn1nc(C2CCCC2)s/c1=N\c1ccc2ncc(Br)cc2n1
InChIInChI=1S/C21H28BrN5OSSi/c1-30(2,3)11-10-28-14-27-21(29-20(26-27)15-6-4-5-7-15)25-19-9-8-17-18(24-19)12-16(22)13-23-17/h8-9,12-13,15H,4-7,10-11,14H2,1-3H3/b25-21-
InChIKeyIPFAJMGBYFVVJB-DAFNUICNSA-N
MW506.55 g/mol
LogP5.85
Rot. Bonds7

About N-(7-bromo-1,5-naphthyridin-2-yl)-5-cyclopentyl-3-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-imine

N-(7-bromo-1,5-naphthyridin-2-yl)-5-cyclopentyl-3-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-imine (PubChem CID 90287921) has the molecular formula C21H28BrN5OSSi and a molecular weight of 506.55 g/mol. Its IUPAC name is N-(7-bromo-1,5-naphthyridin-2-yl)-5-cyclopentyl-3-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-imine.

Molecular Properties

Compound NameN-(7-bromo-1,5-naphthyridin-2-yl)-5-cyclopentyl-3-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-imine
PubChem CID90287921
Molecular FormulaC21H28BrN5OSSi
Molecular Weight506.55 g/mol
Exact Mass505.10
IUPAC NameN-(7-bromo-1,5-naphthyridin-2-yl)-5-cyclopentyl-3-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-imine
SMILESC[Si](C)(C)CCOCn1nc(C2CCCC2)s/c1=N\c1ccc2ncc(Br)cc2n1
InChIInChI=1S/C21H28BrN5OSSi/c1-30(2,3)11-10-28-14-27-21(29-20(26-27)15-6-4-5-7-15)25-19-9-8-17-18(24-19)12-16(22)13-23-17/h8-9,12-13,15H,4-7,10-11,14H2,1-3H3/b25-21-
InChIKeyIPFAJMGBYFVVJB-DAFNUICNSA-N
XLogP5.85
TPSA65.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.55
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(7-bromo-1,5-naphthyridin-2-yl)-5-cyclopentyl-3-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-imine?
The IUPAC name of N-(7-bromo-1,5-naphthyridin-2-yl)-5-cyclopentyl-3-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-imine (CID 90287921) is N-(7-bromo-1,5-naphthyridin-2-yl)-5-cyclopentyl-3-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-imine.
What is the SMILES notation for N-(7-bromo-1,5-naphthyridin-2-yl)-5-cyclopentyl-3-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-imine?
The canonical SMILES for N-(7-bromo-1,5-naphthyridin-2-yl)-5-cyclopentyl-3-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-imine is C[Si](C)(C)CCOCn1nc(C2CCCC2)s/c1=N\c1ccc2ncc(Br)cc2n1.
What is the InChIKey of N-(7-bromo-1,5-naphthyridin-2-yl)-5-cyclopentyl-3-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-imine?
The InChIKey is IPFAJMGBYFVVJB-DAFNUICNSA-N. The full InChI is InChI=1S/C21H28BrN5OSSi/c1-30(2,3)11-10-28-14-27-21(29-20(26-27)15-6-4-5-7-15)25-19-9-8-17-18(24-19)12-16(22)13-23-17/h8-9,12-13,15H,4-7,10-11,14H2,1-3H3/b25-21-.
What are the key properties of N-(7-bromo-1,5-naphthyridin-2-yl)-5-cyclopentyl-3-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-imine?
N-(7-bromo-1,5-naphthyridin-2-yl)-5-cyclopentyl-3-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-imine has a molecular weight of 506.55 g/mol, XLogP of 5.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bromo-1,5-naphthyridin-2-yl)-5-cyclopentyl-3-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-imine is sourced from PubChem (CID 90287921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).