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

C15H18F3N5O2S — CID 133346921

IUPAC7-ethyl-2-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(=O)n2nc(NCC3CCN(C(=O)C(F)(F)F)CC3)sc2n1
InChIInChI=1S/C15H18F3N5O2S/c1-2-10-7-11(24)23-14(20-10)26-13(21-23)19-8-9-3-5-22(6-4-9)12(25)15(16,17)18/h7,9H,2-6,8H2,1H3,(H,19,21)
InChIKeyMCFAWKAAIBVRPF-UHFFFAOYSA-N
MW389.40 g/mol
LogP1.93
Rot. Bonds4

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

7-ethyl-2-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 133346921) has the molecular formula C15H18F3N5O2S and a molecular weight of 389.40 g/mol. Its IUPAC name is 7-ethyl-2-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-ethyl-2-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID133346921
Molecular FormulaC15H18F3N5O2S
Molecular Weight389.40 g/mol
Exact Mass389.11
IUPAC Name7-ethyl-2-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(=O)n2nc(NCC3CCN(C(=O)C(F)(F)F)CC3)sc2n1
InChIInChI=1S/C15H18F3N5O2S/c1-2-10-7-11(24)23-14(20-10)26-13(21-23)19-8-9-3-5-22(6-4-9)12(25)15(16,17)18/h7,9H,2-6,8H2,1H3,(H,19,21)
InChIKeyMCFAWKAAIBVRPF-UHFFFAOYSA-N
XLogP1.93
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 51.93
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-trifluoroacetyl)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-trifluoroacetyl)piperidin-4-yl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 133346921) is 7-ethyl-2-[[1-(2,2,2-trifluoroacetyl)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-trifluoroacetyl)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-trifluoroacetyl)piperidin-4-yl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1cc(=O)n2nc(NCC3CCN(C(=O)C(F)(F)F)CC3)sc2n1.
What is the InChIKey of 7-ethyl-2-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is MCFAWKAAIBVRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N5O2S/c1-2-10-7-11(24)23-14(20-10)26-13(21-23)19-8-9-3-5-22(6-4-9)12(25)15(16,17)18/h7,9H,2-6,8H2,1H3,(H,19,21).
What are the key properties of 7-ethyl-2-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-ethyl-2-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 389.40 g/mol, XLogP of 1.93, 4 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-trifluoroacetyl)piperidin-4-yl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 133346921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).