7-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C26H21FN4OS — CID 50803677

IUPAC7-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(CN(Cc2ccccc2)Cc2ccc(F)cc2)nc2sc(-c3ccccc3)nn12
InChIInChI=1S/C26H21FN4OS/c27-22-13-11-20(12-14-22)17-30(16-19-7-3-1-4-8-19)18-23-15-24(32)31-26(28-23)33-25(29-31)21-9-5-2-6-10-21/h1-15H,16-18H2
InChIKeyJVFRUDLUXGATAV-UHFFFAOYSA-N
MW456.55 g/mol
LogP5.16
Rot. Bonds7

About 7-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 50803677) has the molecular formula C26H21FN4OS and a molecular weight of 456.55 g/mol. Its IUPAC name is 7-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID50803677
Molecular FormulaC26H21FN4OS
Molecular Weight456.55 g/mol
Exact Mass456.14
IUPAC Name7-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(CN(Cc2ccccc2)Cc2ccc(F)cc2)nc2sc(-c3ccccc3)nn12
InChIInChI=1S/C26H21FN4OS/c27-22-13-11-20(12-14-22)17-30(16-19-7-3-1-4-8-19)18-23-15-24(32)31-26(28-23)33-25(29-31)21-9-5-2-6-10-21/h1-15H,16-18H2
InChIKeyJVFRUDLUXGATAV-UHFFFAOYSA-N
XLogP5.16
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 50803677) is 7-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is O=c1cc(CN(Cc2ccccc2)Cc2ccc(F)cc2)nc2sc(-c3ccccc3)nn12.
What is the InChIKey of 7-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is JVFRUDLUXGATAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4OS/c27-22-13-11-20(12-14-22)17-30(16-19-7-3-1-4-8-19)18-23-15-24(32)31-26(28-23)33-25(29-31)21-9-5-2-6-10-21/h1-15H,16-18H2.
What are the key properties of 7-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 456.55 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 50803677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).