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

C14H18F3N5O3S2 — CID 133302258

IUPAC7-ethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(=O)n2nc(NCC3CCN(S(=O)(=O)C(F)(F)F)CC3)sc2n1
InChIInChI=1S/C14H18F3N5O3S2/c1-2-10-7-11(23)22-13(19-10)26-12(20-22)18-8-9-3-5-21(6-4-9)27(24,25)14(15,16)17/h7,9H,2-6,8H2,1H3,(H,18,20)
InChIKeyADIYRHAICPCBLT-UHFFFAOYSA-N
MW425.46 g/mol
LogP1.69
Rot. Bonds5

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

7-ethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 133302258) has the molecular formula C14H18F3N5O3S2 and a molecular weight of 425.46 g/mol. Its IUPAC name is 7-ethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-ethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID133302258
Molecular FormulaC14H18F3N5O3S2
Molecular Weight425.46 g/mol
Exact Mass425.08
IUPAC Name7-ethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(=O)n2nc(NCC3CCN(S(=O)(=O)C(F)(F)F)CC3)sc2n1
InChIInChI=1S/C14H18F3N5O3S2/c1-2-10-7-11(23)22-13(19-10)26-12(20-22)18-8-9-3-5-21(6-4-9)27(24,25)14(15,16)17/h7,9H,2-6,8H2,1H3,(H,18,20)
InChIKeyADIYRHAICPCBLT-UHFFFAOYSA-N
XLogP1.69
TPSA96.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-ethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 133302258) is 7-ethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-ethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-ethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1cc(=O)n2nc(NCC3CCN(S(=O)(=O)C(F)(F)F)CC3)sc2n1.
What is the InChIKey of 7-ethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is ADIYRHAICPCBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N5O3S2/c1-2-10-7-11(23)22-13(19-10)26-12(20-22)18-8-9-3-5-21(6-4-9)27(24,25)14(15,16)17/h7,9H,2-6,8H2,1H3,(H,18,20).
What are the key properties of 7-ethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-ethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 425.46 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 133302258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).