7-propyl-2-[[3-(trifluoromethyl)cyclohexyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C15H19F3N4OS — CID 133333850

IUPAC7-propyl-2-[[3-(trifluoromethyl)cyclohexyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCc1cc(=O)n2nc(NC3CCCC(C(F)(F)F)C3)sc2n1
InChIInChI=1S/C15H19F3N4OS/c1-2-4-10-8-12(23)22-14(20-10)24-13(21-22)19-11-6-3-5-9(7-11)15(16,17)18/h8-9,11H,2-7H2,1H3,(H,19,21)
InChIKeyAUAGCANHXMJEAB-UHFFFAOYSA-N
MW360.41 g/mol
LogP3.64
Rot. Bonds4

About 7-propyl-2-[[3-(trifluoromethyl)cyclohexyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-propyl-2-[[3-(trifluoromethyl)cyclohexyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 133333850) has the molecular formula C15H19F3N4OS and a molecular weight of 360.41 g/mol. Its IUPAC name is 7-propyl-2-[[3-(trifluoromethyl)cyclohexyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-propyl-2-[[3-(trifluoromethyl)cyclohexyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID133333850
Molecular FormulaC15H19F3N4OS
Molecular Weight360.41 g/mol
Exact Mass360.12
IUPAC Name7-propyl-2-[[3-(trifluoromethyl)cyclohexyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCc1cc(=O)n2nc(NC3CCCC(C(F)(F)F)C3)sc2n1
InChIInChI=1S/C15H19F3N4OS/c1-2-4-10-8-12(23)22-14(20-10)24-13(21-22)19-11-6-3-5-9(7-11)15(16,17)18/h8-9,11H,2-7H2,1H3,(H,19,21)
InChIKeyAUAGCANHXMJEAB-UHFFFAOYSA-N
XLogP3.64
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-propyl-2-[[3-(trifluoromethyl)cyclohexyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-propyl-2-[[3-(trifluoromethyl)cyclohexyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 133333850) is 7-propyl-2-[[3-(trifluoromethyl)cyclohexyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-propyl-2-[[3-(trifluoromethyl)cyclohexyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-propyl-2-[[3-(trifluoromethyl)cyclohexyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCCc1cc(=O)n2nc(NC3CCCC(C(F)(F)F)C3)sc2n1.
What is the InChIKey of 7-propyl-2-[[3-(trifluoromethyl)cyclohexyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is AUAGCANHXMJEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N4OS/c1-2-4-10-8-12(23)22-14(20-10)24-13(21-22)19-11-6-3-5-9(7-11)15(16,17)18/h8-9,11H,2-7H2,1H3,(H,19,21).
What are the key properties of 7-propyl-2-[[3-(trifluoromethyl)cyclohexyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-propyl-2-[[3-(trifluoromethyl)cyclohexyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 360.41 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propyl-2-[[3-(trifluoromethyl)cyclohexyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 133333850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).