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

C18H21FN4OS — CID 50803674

IUPAC7-[[ethyl-[(4-fluorophenyl)methyl]amino]methyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCN(Cc1ccc(F)cc1)Cc1cc(=O)n2nc(C(C)C)sc2n1
InChIInChI=1S/C18H21FN4OS/c1-4-22(10-13-5-7-14(19)8-6-13)11-15-9-16(24)23-18(20-15)25-17(21-23)12(2)3/h5-9,12H,4,10-11H2,1-3H3
InChIKeyXBKKAUPYWSRTDG-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.44
Rot. Bonds6

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

7-[[ethyl-[(4-fluorophenyl)methyl]amino]methyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 50803674) has the molecular formula C18H21FN4OS and a molecular weight of 360.46 g/mol. Its IUPAC name is 7-[[ethyl-[(4-fluorophenyl)methyl]amino]methyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[ethyl-[(4-fluorophenyl)methyl]amino]methyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID50803674
Molecular FormulaC18H21FN4OS
Molecular Weight360.46 g/mol
Exact Mass360.14
IUPAC Name7-[[ethyl-[(4-fluorophenyl)methyl]amino]methyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCN(Cc1ccc(F)cc1)Cc1cc(=O)n2nc(C(C)C)sc2n1
InChIInChI=1S/C18H21FN4OS/c1-4-22(10-13-5-7-14(19)8-6-13)11-15-9-16(24)23-18(20-15)25-17(21-23)12(2)3/h5-9,12H,4,10-11H2,1-3H3
InChIKeyXBKKAUPYWSRTDG-UHFFFAOYSA-N
XLogP3.44
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.44
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]methyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[ethyl-[(4-fluorophenyl)methyl]amino]methyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 50803674) is 7-[[ethyl-[(4-fluorophenyl)methyl]amino]methyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[ethyl-[(4-fluorophenyl)methyl]amino]methyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[ethyl-[(4-fluorophenyl)methyl]amino]methyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCN(Cc1ccc(F)cc1)Cc1cc(=O)n2nc(C(C)C)sc2n1.
What is the InChIKey of 7-[[ethyl-[(4-fluorophenyl)methyl]amino]methyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is XBKKAUPYWSRTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4OS/c1-4-22(10-13-5-7-14(19)8-6-13)11-15-9-16(24)23-18(20-15)25-17(21-23)12(2)3/h5-9,12H,4,10-11H2,1-3H3.
What are the key properties of 7-[[ethyl-[(4-fluorophenyl)methyl]amino]methyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[[ethyl-[(4-fluorophenyl)methyl]amino]methyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 360.46 g/mol, XLogP of 3.44, 6 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]methyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 50803674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).