[7-[[5-[[3-(2-methoxyphenyl)pyridine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]oxymethyl]indazol-1-yl] thiohypofluorite

C23H17FN6O3S2 — CID 155353687

IUPAC[7-[[5-[[3-(2-methoxyphenyl)pyridine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]oxymethyl]indazol-1-yl] thiohypofluorite
SMILESCOc1ccccc1-c1cnccc1C(=O)Nc1nnc(OCc2cccc3cnn(SF)c23)s1
InChIInChI=1S/C23H17FN6O3S2/c1-32-19-8-3-2-7-16(19)18-12-25-10-9-17(18)21(31)27-22-28-29-23(34-22)33-13-15-6-4-5-14-11-26-30(35-24)20(14)15/h2-12H,13H2,1H3,(H,27,28,31)
InChIKeyLUMMZODHHDHGLA-UHFFFAOYSA-N
MW508.56 g/mol
LogP5.17
Rot. Bonds8

About [7-[[5-[[3-(2-methoxyphenyl)pyridine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]oxymethyl]indazol-1-yl] thiohypofluorite

[7-[[5-[[3-(2-methoxyphenyl)pyridine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]oxymethyl]indazol-1-yl] thiohypofluorite (PubChem CID 155353687) has the molecular formula C23H17FN6O3S2 and a molecular weight of 508.56 g/mol. Its IUPAC name is [7-[[5-[[3-(2-methoxyphenyl)pyridine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]oxymethyl]indazol-1-yl] thiohypofluorite.

Molecular Properties

Compound Name[7-[[5-[[3-(2-methoxyphenyl)pyridine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]oxymethyl]indazol-1-yl] thiohypofluorite
PubChem CID155353687
Molecular FormulaC23H17FN6O3S2
Molecular Weight508.56 g/mol
Exact Mass508.08
IUPAC Name[7-[[5-[[3-(2-methoxyphenyl)pyridine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]oxymethyl]indazol-1-yl] thiohypofluorite
SMILESCOc1ccccc1-c1cnccc1C(=O)Nc1nnc(OCc2cccc3cnn(SF)c23)s1
InChIInChI=1S/C23H17FN6O3S2/c1-32-19-8-3-2-7-16(19)18-12-25-10-9-17(18)21(31)27-22-28-29-23(34-22)33-13-15-6-4-5-14-11-26-30(35-24)20(14)15/h2-12H,13H2,1H3,(H,27,28,31)
InChIKeyLUMMZODHHDHGLA-UHFFFAOYSA-N
XLogP5.17
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.56
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [7-[[5-[[3-(2-methoxyphenyl)pyridine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]oxymethyl]indazol-1-yl] thiohypofluorite?
The IUPAC name of [7-[[5-[[3-(2-methoxyphenyl)pyridine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]oxymethyl]indazol-1-yl] thiohypofluorite (CID 155353687) is [7-[[5-[[3-(2-methoxyphenyl)pyridine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]oxymethyl]indazol-1-yl] thiohypofluorite.
What is the SMILES notation for [7-[[5-[[3-(2-methoxyphenyl)pyridine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]oxymethyl]indazol-1-yl] thiohypofluorite?
The canonical SMILES for [7-[[5-[[3-(2-methoxyphenyl)pyridine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]oxymethyl]indazol-1-yl] thiohypofluorite is COc1ccccc1-c1cnccc1C(=O)Nc1nnc(OCc2cccc3cnn(SF)c23)s1.
What is the InChIKey of [7-[[5-[[3-(2-methoxyphenyl)pyridine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]oxymethyl]indazol-1-yl] thiohypofluorite?
The InChIKey is LUMMZODHHDHGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN6O3S2/c1-32-19-8-3-2-7-16(19)18-12-25-10-9-17(18)21(31)27-22-28-29-23(34-22)33-13-15-6-4-5-14-11-26-30(35-24)20(14)15/h2-12H,13H2,1H3,(H,27,28,31).
What are the key properties of [7-[[5-[[3-(2-methoxyphenyl)pyridine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]oxymethyl]indazol-1-yl] thiohypofluorite?
[7-[[5-[[3-(2-methoxyphenyl)pyridine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]oxymethyl]indazol-1-yl] thiohypofluorite has a molecular weight of 508.56 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[5-[[3-(2-methoxyphenyl)pyridine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]oxymethyl]indazol-1-yl] thiohypofluorite is sourced from PubChem (CID 155353687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).