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

C20H17FN4OS — CID 46352540

IUPAC7-[ethyl-[(4-fluorophenyl)methyl]amino]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCN(Cc1ccc(F)cc1)c1cc(=O)n2nc(-c3ccccc3)sc2n1
InChIInChI=1S/C20H17FN4OS/c1-2-24(13-14-8-10-16(21)11-9-14)17-12-18(26)25-20(22-17)27-19(23-25)15-6-4-3-5-7-15/h3-12H,2,13H2,1H3
InChIKeyWOKSVFOWUUTYEE-UHFFFAOYSA-N
MW380.45 g/mol
LogP3.98
Rot. Bonds5

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

7-[ethyl-[(4-fluorophenyl)methyl]amino]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 46352540) has the molecular formula C20H17FN4OS and a molecular weight of 380.45 g/mol. Its IUPAC name is 7-[ethyl-[(4-fluorophenyl)methyl]amino]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[ethyl-[(4-fluorophenyl)methyl]amino]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID46352540
Molecular FormulaC20H17FN4OS
Molecular Weight380.45 g/mol
Exact Mass380.11
IUPAC Name7-[ethyl-[(4-fluorophenyl)methyl]amino]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCN(Cc1ccc(F)cc1)c1cc(=O)n2nc(-c3ccccc3)sc2n1
InChIInChI=1S/C20H17FN4OS/c1-2-24(13-14-8-10-16(21)11-9-14)17-12-18(26)25-20(22-17)27-19(23-25)15-6-4-3-5-7-15/h3-12H,2,13H2,1H3
InChIKeyWOKSVFOWUUTYEE-UHFFFAOYSA-N
XLogP3.98
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[ethyl-[(4-fluorophenyl)methyl]amino]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[ethyl-[(4-fluorophenyl)methyl]amino]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 46352540) is 7-[ethyl-[(4-fluorophenyl)methyl]amino]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[ethyl-[(4-fluorophenyl)methyl]amino]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[ethyl-[(4-fluorophenyl)methyl]amino]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCN(Cc1ccc(F)cc1)c1cc(=O)n2nc(-c3ccccc3)sc2n1.
What is the InChIKey of 7-[ethyl-[(4-fluorophenyl)methyl]amino]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is WOKSVFOWUUTYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4OS/c1-2-24(13-14-8-10-16(21)11-9-14)17-12-18(26)25-20(22-17)27-19(23-25)15-6-4-3-5-7-15/h3-12H,2,13H2,1H3.
What are the key properties of 7-[ethyl-[(4-fluorophenyl)methyl]amino]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[ethyl-[(4-fluorophenyl)methyl]amino]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 380.45 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[ethyl-[(4-fluorophenyl)methyl]amino]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 46352540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).