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

C13H19N5O3S2 — CID 133278608

IUPAC7-ethyl-2-(4-ethylsulfonylpiperazin-1-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(=O)n2nc(N3CCN(S(=O)(=O)CC)CC3)sc2n1
InChIInChI=1S/C13H19N5O3S2/c1-3-10-9-11(19)18-12(14-10)22-13(15-18)16-5-7-17(8-6-16)23(20,21)4-2/h9H,3-8H2,1-2H3
InChIKeySYTQGJVANHGUQI-UHFFFAOYSA-N
MW357.46 g/mol
LogP0.19
Rot. Bonds4

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

7-ethyl-2-(4-ethylsulfonylpiperazin-1-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 133278608) has the molecular formula C13H19N5O3S2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 7-ethyl-2-(4-ethylsulfonylpiperazin-1-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-ethyl-2-(4-ethylsulfonylpiperazin-1-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID133278608
Molecular FormulaC13H19N5O3S2
Molecular Weight357.46 g/mol
Exact Mass357.09
IUPAC Name7-ethyl-2-(4-ethylsulfonylpiperazin-1-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(=O)n2nc(N3CCN(S(=O)(=O)CC)CC3)sc2n1
InChIInChI=1S/C13H19N5O3S2/c1-3-10-9-11(19)18-12(14-10)22-13(15-18)16-5-7-17(8-6-16)23(20,21)4-2/h9H,3-8H2,1-2H3
InChIKeySYTQGJVANHGUQI-UHFFFAOYSA-N
XLogP0.19
TPSA87.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-2-(4-ethylsulfonylpiperazin-1-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-ethyl-2-(4-ethylsulfonylpiperazin-1-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 133278608) is 7-ethyl-2-(4-ethylsulfonylpiperazin-1-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-ethyl-2-(4-ethylsulfonylpiperazin-1-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-ethyl-2-(4-ethylsulfonylpiperazin-1-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1cc(=O)n2nc(N3CCN(S(=O)(=O)CC)CC3)sc2n1.
What is the InChIKey of 7-ethyl-2-(4-ethylsulfonylpiperazin-1-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is SYTQGJVANHGUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O3S2/c1-3-10-9-11(19)18-12(14-10)22-13(15-18)16-5-7-17(8-6-16)23(20,21)4-2/h9H,3-8H2,1-2H3.
What are the key properties of 7-ethyl-2-(4-ethylsulfonylpiperazin-1-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-ethyl-2-(4-ethylsulfonylpiperazin-1-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 357.46 g/mol, XLogP of 0.19, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-2-(4-ethylsulfonylpiperazin-1-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 133278608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).