7-ethyl-2-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C13H14F3N5O2S — CID 133311174

IUPAC7-ethyl-2-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(=O)n2nc(NC3CCN(CC(F)(F)F)C3=O)sc2n1
InChIInChI=1S/C13H14F3N5O2S/c1-2-7-5-9(22)21-12(17-7)24-11(19-21)18-8-3-4-20(10(8)23)6-13(14,15)16/h5,8H,2-4,6H2,1H3,(H,18,19)
InChIKeyMTCQNNHFSIEDNS-UHFFFAOYSA-N
MW361.35 g/mol
LogP1.29
Rot. Bonds4

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

7-ethyl-2-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 133311174) has the molecular formula C13H14F3N5O2S and a molecular weight of 361.35 g/mol. Its IUPAC name is 7-ethyl-2-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-ethyl-2-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID133311174
Molecular FormulaC13H14F3N5O2S
Molecular Weight361.35 g/mol
Exact Mass361.08
IUPAC Name7-ethyl-2-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(=O)n2nc(NC3CCN(CC(F)(F)F)C3=O)sc2n1
InChIInChI=1S/C13H14F3N5O2S/c1-2-7-5-9(22)21-12(17-7)24-11(19-21)18-8-3-4-20(10(8)23)6-13(14,15)16/h5,8H,2-4,6H2,1H3,(H,18,19)
InChIKeyMTCQNNHFSIEDNS-UHFFFAOYSA-N
XLogP1.29
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-2-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-ethyl-2-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 133311174) is 7-ethyl-2-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-ethyl-2-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-ethyl-2-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1cc(=O)n2nc(NC3CCN(CC(F)(F)F)C3=O)sc2n1.
What is the InChIKey of 7-ethyl-2-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is MTCQNNHFSIEDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5O2S/c1-2-7-5-9(22)21-12(17-7)24-11(19-21)18-8-3-4-20(10(8)23)6-13(14,15)16/h5,8H,2-4,6H2,1H3,(H,18,19).
What are the key properties of 7-ethyl-2-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-ethyl-2-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 361.35 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-2-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 133311174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).