2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C15H20F3N5OS — CID 133431634

IUPAC2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCc1cc(=O)n2nc(N3CCN(CC(F)(F)F)C(C)C3)sc2n1
InChIInChI=1S/C15H20F3N5OS/c1-3-4-11-7-12(24)23-13(19-11)25-14(20-23)21-5-6-22(10(2)8-21)9-15(16,17)18/h7,10H,3-6,8-9H2,1-2H3
InChIKeyVVJXPJGSFOPJSM-UHFFFAOYSA-N
MW375.42 g/mol
LogP2.18
Rot. Bonds4

About 2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 133431634) has the molecular formula C15H20F3N5OS and a molecular weight of 375.42 g/mol. Its IUPAC name is 2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID133431634
Molecular FormulaC15H20F3N5OS
Molecular Weight375.42 g/mol
Exact Mass375.13
IUPAC Name2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCc1cc(=O)n2nc(N3CCN(CC(F)(F)F)C(C)C3)sc2n1
InChIInChI=1S/C15H20F3N5OS/c1-3-4-11-7-12(24)23-13(19-11)25-14(20-23)21-5-6-22(10(2)8-21)9-15(16,17)18/h7,10H,3-6,8-9H2,1-2H3
InChIKeyVVJXPJGSFOPJSM-UHFFFAOYSA-N
XLogP2.18
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 133431634) is 2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCCc1cc(=O)n2nc(N3CCN(CC(F)(F)F)C(C)C3)sc2n1.
What is the InChIKey of 2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is VVJXPJGSFOPJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N5OS/c1-3-4-11-7-12(24)23-13(19-11)25-14(20-23)21-5-6-22(10(2)8-21)9-15(16,17)18/h7,10H,3-6,8-9H2,1-2H3.
What are the key properties of 2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 375.42 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 133431634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).