5-[(4-fluorophenyl)methyl]-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine

C24H19FN6S — CID 133457072

IUPAC5-[(4-fluorophenyl)methyl]-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine
SMILESFc1ccc(Cc2nnc(NCc3cn(-c4ccccc4)nc3-c3ccncc3)s2)cc1
InChIInChI=1S/C24H19FN6S/c25-20-8-6-17(7-9-20)14-22-28-29-24(32-22)27-15-19-16-31(21-4-2-1-3-5-21)30-23(19)18-10-12-26-13-11-18/h1-13,16H,14-15H2,(H,27,29)
InChIKeyYAFSCDNDAGUPFK-UHFFFAOYSA-N
MW442.52 g/mol
LogP5.13
Rot. Bonds7

About 5-[(4-fluorophenyl)methyl]-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine

5-[(4-fluorophenyl)methyl]-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 133457072) has the molecular formula C24H19FN6S and a molecular weight of 442.52 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine
PubChem CID133457072
Molecular FormulaC24H19FN6S
Molecular Weight442.52 g/mol
Exact Mass442.14
IUPAC Name5-[(4-fluorophenyl)methyl]-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine
SMILESFc1ccc(Cc2nnc(NCc3cn(-c4ccccc4)nc3-c3ccncc3)s2)cc1
InChIInChI=1S/C24H19FN6S/c25-20-8-6-17(7-9-20)14-22-28-29-24(32-22)27-15-19-16-31(21-4-2-1-3-5-21)30-23(19)18-10-12-26-13-11-18/h1-13,16H,14-15H2,(H,27,29)
InChIKeyYAFSCDNDAGUPFK-UHFFFAOYSA-N
XLogP5.13
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine (CID 133457072) is 5-[(4-fluorophenyl)methyl]-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine is Fc1ccc(Cc2nnc(NCc3cn(-c4ccccc4)nc3-c3ccncc3)s2)cc1.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is YAFSCDNDAGUPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN6S/c25-20-8-6-17(7-9-20)14-22-28-29-24(32-22)27-15-19-16-31(21-4-2-1-3-5-21)30-23(19)18-10-12-26-13-11-18/h1-13,16H,14-15H2,(H,27,29).
What are the key properties of 5-[(4-fluorophenyl)methyl]-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine?
5-[(4-fluorophenyl)methyl]-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 442.52 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 133457072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).