(8aR)-7-[[3-(trifluoromethyl)phenyl]methyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione

C14H13F3N2O2S — CID 11909677

IUPAC(8aR)-7-[[3-(trifluoromethyl)phenyl]methyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione
SMILESO=C1[C@@H]2CSCN2C(=O)CN1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H13F3N2O2S/c15-14(16,17)10-3-1-2-9(4-10)5-18-6-12(20)19-8-22-7-11(19)13(18)21/h1-4,11H,5-8H2/t11-/m0/s1
InChIKeyXTYJQQNPUDHFNG-NSHDSACASA-N
MW330.33 g/mol
LogP1.95
Rot. Bonds2

About (8aR)-7-[[3-(trifluoromethyl)phenyl]methyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione

(8aR)-7-[[3-(trifluoromethyl)phenyl]methyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione (PubChem CID 11909677) has the molecular formula C14H13F3N2O2S and a molecular weight of 330.33 g/mol. Its IUPAC name is (8aR)-7-[[3-(trifluoromethyl)phenyl]methyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione.

Molecular Properties

Compound Name(8aR)-7-[[3-(trifluoromethyl)phenyl]methyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione
PubChem CID11909677
Molecular FormulaC14H13F3N2O2S
Molecular Weight330.33 g/mol
Exact Mass330.06
IUPAC Name(8aR)-7-[[3-(trifluoromethyl)phenyl]methyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione
SMILESO=C1[C@@H]2CSCN2C(=O)CN1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H13F3N2O2S/c15-14(16,17)10-3-1-2-9(4-10)5-18-6-12(20)19-8-22-7-11(19)13(18)21/h1-4,11H,5-8H2/t11-/m0/s1
InChIKeyXTYJQQNPUDHFNG-NSHDSACASA-N
XLogP1.95
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(8aR)-7-(2-chloro-6-fluorobenzyl)tetrahydro[1,3]thiazolo[3,4-a]pyrazine-5,8-dione
CID 11908860
3H-Thiazolo(3,4-a)pyrazine-5,8-dione, tetrahydro-7-(3-(4-(diphenylmethyl)-1-piperazinyl)propyl)-
CID 3074211
Methyl 7-(3-methylbenzyl)-5,8-dioxohexahydro[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate
CID 3563300
(R)-7-(4-Fluoro-benzyl)-tetrahydro-thiazolo[3,4-a]pyrazine-5,8-dione
CID 7005445
(8aR)-7-(2-fluorobenzyl)tetrahydro[1,3]thiazolo[3,4-a]pyrazine-5,8-dione
CID 11909720
Methyl 7-(4-fluorobenzyl)-5,8-dioxohexahydro[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate
CID 3423896
tert-butyl (4R)-4-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-1,3-thiazolidine-3-carboxylate
CID 122601026
3H-Thiazolo(3,4-a)pyrazine-5,8-dione, tetrahydro-6-phenyl-7-(phenylmethyl)-
CID 3074210
3H-Thiazolo(3,4-a)pyrazine-5,8-dione, tetrahydro-7-(phenylmethyl)-
CID 4835028
3H-Thiazolo(3,4-a)pyrazine-5,8-dione, tetrahydro-7-(2-phenylethyl)-
CID 4835892
(8aR)-7-[2-(3-fluorophenyl)ethyl]tetrahydro[1,3]thiazolo[3,4-a]pyrazine-5,8-dione
CID 667362
2-(2-Fluorophenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazolidin-4-one
CID 46137499

Frequently Asked Questions

What is the IUPAC name of (8aR)-7-[[3-(trifluoromethyl)phenyl]methyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione?
The IUPAC name of (8aR)-7-[[3-(trifluoromethyl)phenyl]methyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione (CID 11909677) is (8aR)-7-[[3-(trifluoromethyl)phenyl]methyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione.
What is the SMILES notation for (8aR)-7-[[3-(trifluoromethyl)phenyl]methyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione?
The canonical SMILES for (8aR)-7-[[3-(trifluoromethyl)phenyl]methyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione is O=C1[C@@H]2CSCN2C(=O)CN1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of (8aR)-7-[[3-(trifluoromethyl)phenyl]methyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione?
The InChIKey is XTYJQQNPUDHFNG-NSHDSACASA-N. The full InChI is InChI=1S/C14H13F3N2O2S/c15-14(16,17)10-3-1-2-9(4-10)5-18-6-12(20)19-8-22-7-11(19)13(18)21/h1-4,11H,5-8H2/t11-/m0/s1.
What are the key properties of (8aR)-7-[[3-(trifluoromethyl)phenyl]methyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione?
(8aR)-7-[[3-(trifluoromethyl)phenyl]methyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione has a molecular weight of 330.33 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-7-[[3-(trifluoromethyl)phenyl]methyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione is sourced from PubChem (CID 11909677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).