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

C15H20F3N5O3S2 — CID 133302197

IUPAC7-propyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCc1cc(=O)n2nc(NCC3CCN(S(=O)(=O)C(F)(F)F)CC3)sc2n1
InChIInChI=1S/C15H20F3N5O3S2/c1-2-3-11-8-12(24)23-14(20-11)27-13(21-23)19-9-10-4-6-22(7-5-10)28(25,26)15(16,17)18/h8,10H,2-7,9H2,1H3,(H,19,21)
InChIKeyGFCRVPZGYNLINA-UHFFFAOYSA-N
MW439.49 g/mol
LogP2.08
Rot. Bonds6

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

7-propyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 133302197) has the molecular formula C15H20F3N5O3S2 and a molecular weight of 439.49 g/mol. Its IUPAC name is 7-propyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-propyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID133302197
Molecular FormulaC15H20F3N5O3S2
Molecular Weight439.49 g/mol
Exact Mass439.10
IUPAC Name7-propyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCc1cc(=O)n2nc(NCC3CCN(S(=O)(=O)C(F)(F)F)CC3)sc2n1
InChIInChI=1S/C15H20F3N5O3S2/c1-2-3-11-8-12(24)23-14(20-11)27-13(21-23)19-9-10-4-6-22(7-5-10)28(25,26)15(16,17)18/h8,10H,2-7,9H2,1H3,(H,19,21)
InChIKeyGFCRVPZGYNLINA-UHFFFAOYSA-N
XLogP2.08
TPSA96.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-propyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-propyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 133302197) is 7-propyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-propyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-propyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCCc1cc(=O)n2nc(NCC3CCN(S(=O)(=O)C(F)(F)F)CC3)sc2n1.
What is the InChIKey of 7-propyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is GFCRVPZGYNLINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N5O3S2/c1-2-3-11-8-12(24)23-14(20-11)27-13(21-23)19-9-10-4-6-22(7-5-10)28(25,26)15(16,17)18/h8,10H,2-7,9H2,1H3,(H,19,21).
What are the key properties of 7-propyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-propyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 439.49 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 133302197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).