2-(1H-indol-5-yl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole;bis(4-methylbenzenesulfonic acid)

C32H36N4O7S3 — CID 87200098

IUPAC2-(1H-indol-5-yl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole;bis(4-methylbenzenesulfonic acid)
SMILESCN1C2CCC1CC(Oc1nnc(-c3ccc4[nH]ccc4c3)s1)C2.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C18H20N4OS.2C7H8O3S/c1-22-13-3-4-14(22)10-15(9-13)23-18-21-20-17(24-18)12-2-5-16-11(8-12)6-7-19-16;2*1-6-2-4-7(5-3-6)11(8,9)10/h2,5-8,13-15,19H,3-4,9-10H2,1H3;2*2-5H,1H3,(H,8,9,10)
InChIKeySIYZAMWCXMIUDG-UHFFFAOYSA-N
MW684.86 g/mol
LogP6.17
Rot. Bonds5

About 2-(1H-indol-5-yl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole;bis(4-methylbenzenesulfonic acid)

2-(1H-indol-5-yl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole;bis(4-methylbenzenesulfonic acid) (PubChem CID 87200098) has the molecular formula C32H36N4O7S3 and a molecular weight of 684.86 g/mol. Its IUPAC name is 2-(1H-indol-5-yl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole;bis(4-methylbenzenesulfonic acid).

Molecular Properties

Compound Name2-(1H-indol-5-yl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole;bis(4-methylbenzenesulfonic acid)
PubChem CID87200098
Molecular FormulaC32H36N4O7S3
Molecular Weight684.86 g/mol
Exact Mass684.17
IUPAC Name2-(1H-indol-5-yl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole;bis(4-methylbenzenesulfonic acid)
SMILESCN1C2CCC1CC(Oc1nnc(-c3ccc4[nH]ccc4c3)s1)C2.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C18H20N4OS.2C7H8O3S/c1-22-13-3-4-14(22)10-15(9-13)23-18-21-20-17(24-18)12-2-5-16-11(8-12)6-7-19-16;2*1-6-2-4-7(5-3-6)11(8,9)10/h2,5-8,13-15,19H,3-4,9-10H2,1H3;2*2-5H,1H3,(H,8,9,10)
InChIKeySIYZAMWCXMIUDG-UHFFFAOYSA-N
XLogP6.17
TPSA162.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.86
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(1H-indol-5-yl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole;bis(4-methylbenzenesulfonic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-5-yl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole;bis(4-methylbenzenesulfonic acid)?
The IUPAC name of 2-(1H-indol-5-yl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole;bis(4-methylbenzenesulfonic acid) (CID 87200098) is 2-(1H-indol-5-yl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole;bis(4-methylbenzenesulfonic acid).
What is the SMILES notation for 2-(1H-indol-5-yl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole;bis(4-methylbenzenesulfonic acid)?
The canonical SMILES for 2-(1H-indol-5-yl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole;bis(4-methylbenzenesulfonic acid) is CN1C2CCC1CC(Oc1nnc(-c3ccc4[nH]ccc4c3)s1)C2.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 2-(1H-indol-5-yl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole;bis(4-methylbenzenesulfonic acid)?
The InChIKey is SIYZAMWCXMIUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4OS.2C7H8O3S/c1-22-13-3-4-14(22)10-15(9-13)23-18-21-20-17(24-18)12-2-5-16-11(8-12)6-7-19-16;2*1-6-2-4-7(5-3-6)11(8,9)10/h2,5-8,13-15,19H,3-4,9-10H2,1H3;2*2-5H,1H3,(H,8,9,10).
What are the key properties of 2-(1H-indol-5-yl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole;bis(4-methylbenzenesulfonic acid)?
2-(1H-indol-5-yl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole;bis(4-methylbenzenesulfonic acid) has a molecular weight of 684.86 g/mol, XLogP of 6.17, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-5-yl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole;bis(4-methylbenzenesulfonic acid) is sourced from PubChem (CID 87200098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).