2-[2-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]propyl]phthalazin-1-one

C20H18FN5OS — CID 133451943

IUPAC2-[2-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]propyl]phthalazin-1-one
SMILESCC(Cn1ncc2ccccc2c1=O)Nc1nnc(Cc2ccccc2F)s1
InChIInChI=1S/C20H18FN5OS/c1-13(12-26-19(27)16-8-4-2-7-15(16)11-22-26)23-20-25-24-18(28-20)10-14-6-3-5-9-17(14)21/h2-9,11,13H,10,12H2,1H3,(H,23,25)
InChIKeyXUOZOPZHKUCXBG-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.48
Rot. Bonds6

About 2-[2-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]propyl]phthalazin-1-one

2-[2-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]propyl]phthalazin-1-one (PubChem CID 133451943) has the molecular formula C20H18FN5OS and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[2-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]propyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[2-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]propyl]phthalazin-1-one
PubChem CID133451943
Molecular FormulaC20H18FN5OS
Molecular Weight395.46 g/mol
Exact Mass395.12
IUPAC Name2-[2-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]propyl]phthalazin-1-one
SMILESCC(Cn1ncc2ccccc2c1=O)Nc1nnc(Cc2ccccc2F)s1
InChIInChI=1S/C20H18FN5OS/c1-13(12-26-19(27)16-8-4-2-7-15(16)11-22-26)23-20-25-24-18(28-20)10-14-6-3-5-9-17(14)21/h2-9,11,13H,10,12H2,1H3,(H,23,25)
InChIKeyXUOZOPZHKUCXBG-UHFFFAOYSA-N
XLogP3.48
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]propyl]phthalazin-1-one?
The IUPAC name of 2-[2-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]propyl]phthalazin-1-one (CID 133451943) is 2-[2-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]propyl]phthalazin-1-one.
What is the SMILES notation for 2-[2-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]propyl]phthalazin-1-one?
The canonical SMILES for 2-[2-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]propyl]phthalazin-1-one is CC(Cn1ncc2ccccc2c1=O)Nc1nnc(Cc2ccccc2F)s1.
What is the InChIKey of 2-[2-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]propyl]phthalazin-1-one?
The InChIKey is XUOZOPZHKUCXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5OS/c1-13(12-26-19(27)16-8-4-2-7-15(16)11-22-26)23-20-25-24-18(28-20)10-14-6-3-5-9-17(14)21/h2-9,11,13H,10,12H2,1H3,(H,23,25).
What are the key properties of 2-[2-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]propyl]phthalazin-1-one?
2-[2-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]propyl]phthalazin-1-one has a molecular weight of 395.46 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]propyl]phthalazin-1-one is sourced from PubChem (CID 133451943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).