(8aR)-7-[2-(3-fluorophenyl)ethyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione

C14H15FN2O2S — CID 667362

IUPAC(8aR)-7-[2-(3-fluorophenyl)ethyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione
SMILESO=C1[C@@H]2CSCN2C(=O)CN1CCc1cccc(F)c1
InChIInChI=1S/C14H15FN2O2S/c15-11-3-1-2-10(6-11)4-5-16-7-13(18)17-9-20-8-12(17)14(16)19/h1-3,6,12H,4-5,7-9H2/t12-/m0/s1
InChIKeyHRJHKIFBAVNTKI-LBPRGKRZSA-N
MW294.35 g/mol
LogP1.11
Rot. Bonds3

About (8aR)-7-[2-(3-fluorophenyl)ethyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione

(8aR)-7-[2-(3-fluorophenyl)ethyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione (PubChem CID 667362) has the molecular formula C14H15FN2O2S and a molecular weight of 294.35 g/mol. Its IUPAC name is (8aR)-7-[2-(3-fluorophenyl)ethyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione.

Molecular Properties

Compound Name(8aR)-7-[2-(3-fluorophenyl)ethyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione
PubChem CID667362
Molecular FormulaC14H15FN2O2S
Molecular Weight294.35 g/mol
Exact Mass294.08
IUPAC Name(8aR)-7-[2-(3-fluorophenyl)ethyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione
SMILESO=C1[C@@H]2CSCN2C(=O)CN1CCc1cccc(F)c1
InChIInChI=1S/C14H15FN2O2S/c15-11-3-1-2-10(6-11)4-5-16-7-13(18)17-9-20-8-12(17)14(16)19/h1-3,6,12H,4-5,7-9H2/t12-/m0/s1
InChIKeyHRJHKIFBAVNTKI-LBPRGKRZSA-N
XLogP1.11
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (8aR)-7-[2-(3-fluorophenyl)ethyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione?
The IUPAC name of (8aR)-7-[2-(3-fluorophenyl)ethyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione (CID 667362) is (8aR)-7-[2-(3-fluorophenyl)ethyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione.
What is the SMILES notation for (8aR)-7-[2-(3-fluorophenyl)ethyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione?
The canonical SMILES for (8aR)-7-[2-(3-fluorophenyl)ethyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione is O=C1[C@@H]2CSCN2C(=O)CN1CCc1cccc(F)c1.
What is the InChIKey of (8aR)-7-[2-(3-fluorophenyl)ethyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione?
The InChIKey is HRJHKIFBAVNTKI-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H15FN2O2S/c15-11-3-1-2-10(6-11)4-5-16-7-13(18)17-9-20-8-12(17)14(16)19/h1-3,6,12H,4-5,7-9H2/t12-/m0/s1.
What are the key properties of (8aR)-7-[2-(3-fluorophenyl)ethyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione?
(8aR)-7-[2-(3-fluorophenyl)ethyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione has a molecular weight of 294.35 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-7-[2-(3-fluorophenyl)ethyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione is sourced from PubChem (CID 667362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).