7-ethyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C15H20F3N5OS — CID 133486821

IUPAC7-ethyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(=O)n2nc(NCC3CCN(CC(F)(F)F)CC3)sc2n1
InChIInChI=1S/C15H20F3N5OS/c1-2-11-7-12(24)23-14(20-11)25-13(21-23)19-8-10-3-5-22(6-4-10)9-15(16,17)18/h7,10H,2-6,8-9H2,1H3,(H,19,21)
InChIKeyNCZZOIKZKZXMSB-UHFFFAOYSA-N
MW375.42 g/mol
LogP2.40
Rot. Bonds5

About 7-ethyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-ethyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 133486821) has the molecular formula C15H20F3N5OS and a molecular weight of 375.42 g/mol. Its IUPAC name is 7-ethyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-ethyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID133486821
Molecular FormulaC15H20F3N5OS
Molecular Weight375.42 g/mol
Exact Mass375.13
IUPAC Name7-ethyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(=O)n2nc(NCC3CCN(CC(F)(F)F)CC3)sc2n1
InChIInChI=1S/C15H20F3N5OS/c1-2-11-7-12(24)23-14(20-11)25-13(21-23)19-8-10-3-5-22(6-4-10)9-15(16,17)18/h7,10H,2-6,8-9H2,1H3,(H,19,21)
InChIKeyNCZZOIKZKZXMSB-UHFFFAOYSA-N
XLogP2.40
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-ethyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 133486821) is 7-ethyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-ethyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-ethyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1cc(=O)n2nc(NCC3CCN(CC(F)(F)F)CC3)sc2n1.
What is the InChIKey of 7-ethyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is NCZZOIKZKZXMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N5OS/c1-2-11-7-12(24)23-14(20-11)25-13(21-23)19-8-10-3-5-22(6-4-10)9-15(16,17)18/h7,10H,2-6,8-9H2,1H3,(H,19,21).
What are the key properties of 7-ethyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-ethyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 375.42 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 133486821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).