[(1S)-2-(1H-indol-3-yl)-1-[6-(3-methoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethyl]azanium

C21H21N6OS+ — CID 2036552

IUPAC[(1S)-2-(1H-indol-3-yl)-1-[6-(3-methoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethyl]azanium
SMILESCOc1cccc(C2=CSc3nnc([C@@H]([NH3+])Cc4c[nH]c5ccccc45)n3N2)c1
InChIInChI=1S/C21H20N6OS/c1-28-15-6-4-5-13(9-15)19-12-29-21-25-24-20(27(21)26-19)17(22)10-14-11-23-18-8-3-2-7-16(14)18/h2-9,11-12,17,23,26H,10,22H2,1H3/p+1/t17-/m0/s1
InChIKeyJCCFARLXQGMXPL-KRWDZBQOSA-O
MW405.51 g/mol
LogP2.94
Rot. Bonds5

About [(1S)-2-(1H-indol-3-yl)-1-[6-(3-methoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethyl]azanium

[(1S)-2-(1H-indol-3-yl)-1-[6-(3-methoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethyl]azanium (PubChem CID 2036552) has the molecular formula C21H21N6OS+ and a molecular weight of 405.51 g/mol. Its IUPAC name is [(1S)-2-(1H-indol-3-yl)-1-[6-(3-methoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethyl]azanium.

Molecular Properties

Compound Name[(1S)-2-(1H-indol-3-yl)-1-[6-(3-methoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethyl]azanium
PubChem CID2036552
Molecular FormulaC21H21N6OS+
Molecular Weight405.51 g/mol
Exact Mass405.15
IUPAC Name[(1S)-2-(1H-indol-3-yl)-1-[6-(3-methoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethyl]azanium
SMILESCOc1cccc(C2=CSc3nnc([C@@H]([NH3+])Cc4c[nH]c5ccccc45)n3N2)c1
InChIInChI=1S/C21H20N6OS/c1-28-15-6-4-5-13(9-15)19-12-29-21-25-24-20(27(21)26-19)17(22)10-14-11-23-18-8-3-2-7-16(14)18/h2-9,11-12,17,23,26H,10,22H2,1H3/p+1/t17-/m0/s1
InChIKeyJCCFARLXQGMXPL-KRWDZBQOSA-O
XLogP2.94
TPSA95.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(1S)-2-(1H-indol-3-yl)-1-[6-(3-methoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethyl]azanium with MolForge

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Related Compounds

tert-butyl N-[2-(1H-indol-3-yl)-1-[6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethyl]carbamate
CID 4894028
3-[2-(3-methoxyphenyl)ethyl]-1H-indole
CID 22038177
3-[1H-indol-3-yl-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1H-indole
CID 101381556
(2S)-2-amino-3-(1H-indol-3-yl)-N-(3-methoxyphenyl)propanamide
CID 22691562
2-[2-(1H-indol-3-yl)ethyl]-4,5-bis(3-methoxyphenyl)-1,3-oxazole
CID 126494895
2-amino-3-(1H-indol-3-yl)propanal;methoxymethane
CID 144925786
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-methoxy-5-(3-methoxyphenyl)benzamide
CID 58831850
(2S)-3-(1H-indol-3-yl)-2-[(3-methoxyphenyl)methylamino]propan-1-ol
CID 122600778
N-[2-(1H-indol-3-yl)ethyl]-5-(3-methoxyphenyl)-1,3,4-oxadiazole-2-carboxamide
CID 110391893
N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-methoxybenzamide
CID 110286403
(3R)-3-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-4-(1H-indol-3-yl)butan-2-amine
CID 68741462
2-(1H-indol-3-yl)ethane-1,1-diol
CID 21400411

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(1H-indol-3-yl)-1-[6-(3-methoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethyl]azanium?
The IUPAC name of [(1S)-2-(1H-indol-3-yl)-1-[6-(3-methoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethyl]azanium (CID 2036552) is [(1S)-2-(1H-indol-3-yl)-1-[6-(3-methoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethyl]azanium.
What is the SMILES notation for [(1S)-2-(1H-indol-3-yl)-1-[6-(3-methoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethyl]azanium?
The canonical SMILES for [(1S)-2-(1H-indol-3-yl)-1-[6-(3-methoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethyl]azanium is COc1cccc(C2=CSc3nnc([C@@H]([NH3+])Cc4c[nH]c5ccccc45)n3N2)c1.
What is the InChIKey of [(1S)-2-(1H-indol-3-yl)-1-[6-(3-methoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethyl]azanium?
The InChIKey is JCCFARLXQGMXPL-KRWDZBQOSA-O. The full InChI is InChI=1S/C21H20N6OS/c1-28-15-6-4-5-13(9-15)19-12-29-21-25-24-20(27(21)26-19)17(22)10-14-11-23-18-8-3-2-7-16(14)18/h2-9,11-12,17,23,26H,10,22H2,1H3/p+1/t17-/m0/s1.
What are the key properties of [(1S)-2-(1H-indol-3-yl)-1-[6-(3-methoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethyl]azanium?
[(1S)-2-(1H-indol-3-yl)-1-[6-(3-methoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethyl]azanium has a molecular weight of 405.51 g/mol, XLogP of 2.94, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(1H-indol-3-yl)-1-[6-(3-methoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethyl]azanium is sourced from PubChem (CID 2036552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).