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

C17H22BrN5OSSi — CID 90288081

IUPACN-(7-bromo-1,5-naphthyridin-2-yl)-5-methyl-N-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-amine
SMILESCc1nnc(N(COCC[Si](C)(C)C)c2ccc3ncc(Br)cc3n2)s1
InChIInChI=1S/C17H22BrN5OSSi/c1-12-21-22-17(25-12)23(11-24-7-8-26(2,3)4)16-6-5-14-15(20-16)9-13(18)10-19-14/h5-6,9-10H,7-8,11H2,1-4H3
InChIKeyKMGBKEHQGYARHS-UHFFFAOYSA-N
MW452.45 g/mol
LogP5.00
Rot. Bonds7

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

N-(7-bromo-1,5-naphthyridin-2-yl)-5-methyl-N-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 90288081) has the molecular formula C17H22BrN5OSSi and a molecular weight of 452.45 g/mol. Its IUPAC name is N-(7-bromo-1,5-naphthyridin-2-yl)-5-methyl-N-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(7-bromo-1,5-naphthyridin-2-yl)-5-methyl-N-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-amine
PubChem CID90288081
Molecular FormulaC17H22BrN5OSSi
Molecular Weight452.45 g/mol
Exact Mass451.05
IUPAC NameN-(7-bromo-1,5-naphthyridin-2-yl)-5-methyl-N-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-amine
SMILESCc1nnc(N(COCC[Si](C)(C)C)c2ccc3ncc(Br)cc3n2)s1
InChIInChI=1S/C17H22BrN5OSSi/c1-12-21-22-17(25-12)23(11-24-7-8-26(2,3)4)16-6-5-14-15(20-16)9-13(18)10-19-14/h5-6,9-10H,7-8,11H2,1-4H3
InChIKeyKMGBKEHQGYARHS-UHFFFAOYSA-N
XLogP5.00
TPSA64.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.45
LogP ≤ 55.00
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'}, {'alert_name': 'het-C-het_not_in_ring', '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-methyl-N-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(7-bromo-1,5-naphthyridin-2-yl)-5-methyl-N-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-amine (CID 90288081) is N-(7-bromo-1,5-naphthyridin-2-yl)-5-methyl-N-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(7-bromo-1,5-naphthyridin-2-yl)-5-methyl-N-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(7-bromo-1,5-naphthyridin-2-yl)-5-methyl-N-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-amine is Cc1nnc(N(COCC[Si](C)(C)C)c2ccc3ncc(Br)cc3n2)s1.
What is the InChIKey of N-(7-bromo-1,5-naphthyridin-2-yl)-5-methyl-N-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is KMGBKEHQGYARHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN5OSSi/c1-12-21-22-17(25-12)23(11-24-7-8-26(2,3)4)16-6-5-14-15(20-16)9-13(18)10-19-14/h5-6,9-10H,7-8,11H2,1-4H3.
What are the key properties of N-(7-bromo-1,5-naphthyridin-2-yl)-5-methyl-N-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-amine?
N-(7-bromo-1,5-naphthyridin-2-yl)-5-methyl-N-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 452.45 g/mol, XLogP of 5.00, 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-methyl-N-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 90288081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).