3-(naphthalen-2-yloxymethyl)-6-[(1S)-1-phenylethyl]-5,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,5]thiadiazine

C23H22N4OS — CID 11112191

IUPAC3-(naphthalen-2-yloxymethyl)-6-[(1S)-1-phenylethyl]-5,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,5]thiadiazine
SMILESC[C@@H](c1ccccc1)N1CSc2nnc(COc3ccc4ccccc4c3)n2C1
InChIInChI=1S/C23H22N4OS/c1-17(18-7-3-2-4-8-18)26-15-27-22(24-25-23(27)29-16-26)14-28-21-12-11-19-9-5-6-10-20(19)13-21/h2-13,17H,14-16H2,1H3/t17-/m0/s1
InChIKeyFVIKWMYCHJXFET-KRWDZBQOSA-N
MW402.52 g/mol
LogP5.09
Rot. Bonds5

About 3-(naphthalen-2-yloxymethyl)-6-[(1S)-1-phenylethyl]-5,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,5]thiadiazine

3-(naphthalen-2-yloxymethyl)-6-[(1S)-1-phenylethyl]-5,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,5]thiadiazine (PubChem CID 11112191) has the molecular formula C23H22N4OS and a molecular weight of 402.52 g/mol. Its IUPAC name is 3-(naphthalen-2-yloxymethyl)-6-[(1S)-1-phenylethyl]-5,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,5]thiadiazine.

Molecular Properties

Compound Name3-(naphthalen-2-yloxymethyl)-6-[(1S)-1-phenylethyl]-5,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,5]thiadiazine
PubChem CID11112191
Molecular FormulaC23H22N4OS
Molecular Weight402.52 g/mol
Exact Mass402.15
IUPAC Name3-(naphthalen-2-yloxymethyl)-6-[(1S)-1-phenylethyl]-5,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,5]thiadiazine
SMILESC[C@@H](c1ccccc1)N1CSc2nnc(COc3ccc4ccccc4c3)n2C1
InChIInChI=1S/C23H22N4OS/c1-17(18-7-3-2-4-8-18)26-15-27-22(24-25-23(27)29-16-26)14-28-21-12-11-19-9-5-6-10-20(19)13-21/h2-13,17H,14-16H2,1H3/t17-/m0/s1
InChIKeyFVIKWMYCHJXFET-KRWDZBQOSA-N
XLogP5.09
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(naphthalen-2-yloxymethyl)-6-[(1S)-1-phenylethyl]-5,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,5]thiadiazine with MolForge

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Related Compounds

3-(phenoxymethyl)-6-[(1S)-1-phenylethyl]-5,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,5]thiadiazine
CID 10861123
2-[[4-(4-methoxyphenyl)-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 3700272
1-methyl-2-(naphthalen-2-yloxymethyl)-5-propan-2-ylpyrrole
CID 140976592
2-(2-phenoxyethoxy)-7-propan-2-ylnaphthalene
CID 90144659
1-(naphthalen-2-ylmethyl)-4-(1-phenylethyl)piperazine
CID 44768073
3-[2-(naphthalen-2-yloxymethyl)benzimidazol-1-yl]butan-2-one
CID 16999333
1-[1-(4-phenylmethoxyphenyl)ethyl]piperidin-4-one
CID 167714155
1-[1-(4-phenylmethoxyphenyl)ethyl]azetidin-3-amine
CID 65245145
6-chloro-1-(2-methylpropyl)-2-(naphthalen-2-yloxymethyl)benzimidazole
CID 46310916
5-chloro-1-(2-methylpropyl)-2-(naphthalen-2-yloxymethyl)benzimidazole
CID 46310917
2-[2-(naphthalen-2-yloxymethyl)benzimidazol-1-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 32735745
2-[[4-(4-methoxyphenyl)-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1169804

Frequently Asked Questions

What is the IUPAC name of 3-(naphthalen-2-yloxymethyl)-6-[(1S)-1-phenylethyl]-5,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,5]thiadiazine?
The IUPAC name of 3-(naphthalen-2-yloxymethyl)-6-[(1S)-1-phenylethyl]-5,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,5]thiadiazine (CID 11112191) is 3-(naphthalen-2-yloxymethyl)-6-[(1S)-1-phenylethyl]-5,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,5]thiadiazine.
What is the SMILES notation for 3-(naphthalen-2-yloxymethyl)-6-[(1S)-1-phenylethyl]-5,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,5]thiadiazine?
The canonical SMILES for 3-(naphthalen-2-yloxymethyl)-6-[(1S)-1-phenylethyl]-5,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,5]thiadiazine is C[C@@H](c1ccccc1)N1CSc2nnc(COc3ccc4ccccc4c3)n2C1.
What is the InChIKey of 3-(naphthalen-2-yloxymethyl)-6-[(1S)-1-phenylethyl]-5,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,5]thiadiazine?
The InChIKey is FVIKWMYCHJXFET-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H22N4OS/c1-17(18-7-3-2-4-8-18)26-15-27-22(24-25-23(27)29-16-26)14-28-21-12-11-19-9-5-6-10-20(19)13-21/h2-13,17H,14-16H2,1H3/t17-/m0/s1.
What are the key properties of 3-(naphthalen-2-yloxymethyl)-6-[(1S)-1-phenylethyl]-5,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,5]thiadiazine?
3-(naphthalen-2-yloxymethyl)-6-[(1S)-1-phenylethyl]-5,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,5]thiadiazine has a molecular weight of 402.52 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(naphthalen-2-yloxymethyl)-6-[(1S)-1-phenylethyl]-5,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,5]thiadiazine is sourced from PubChem (CID 11112191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).