methyl (3R,8aS)-7-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate

C16H16ClF3N4O4S — CID 28905907

IUPACmethyl (3R,8aS)-7-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate
SMILESCOC(=O)[C@H]1SC[C@@H]2C(=O)N(CCNc3ncc(C(F)(F)F)cc3Cl)CC(=O)N21
InChIInChI=1S/C16H16ClF3N4O4S/c1-28-15(27)14-24-10(7-29-14)13(26)23(6-11(24)25)3-2-21-12-9(17)4-8(5-22-12)16(18,19)20/h4-5,10,14H,2-3,6-7H2,1H3,(H,21,22)/t10-,14-/m1/s1
InChIKeyGZUPUCRLNRXLLD-QMTHXVAHSA-N
MW452.84 g/mol
LogP1.45
Rot. Bonds5

About methyl (3R,8aS)-7-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate

methyl (3R,8aS)-7-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate (PubChem CID 28905907) has the molecular formula C16H16ClF3N4O4S and a molecular weight of 452.84 g/mol. Its IUPAC name is methyl (3R,8aS)-7-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,8aS)-7-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate
PubChem CID28905907
Molecular FormulaC16H16ClF3N4O4S
Molecular Weight452.84 g/mol
Exact Mass452.05
IUPAC Namemethyl (3R,8aS)-7-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate
SMILESCOC(=O)[C@H]1SC[C@@H]2C(=O)N(CCNc3ncc(C(F)(F)F)cc3Cl)CC(=O)N21
InChIInChI=1S/C16H16ClF3N4O4S/c1-28-15(27)14-24-10(7-29-14)13(26)23(6-11(24)25)3-2-21-12-9(17)4-8(5-22-12)16(18,19)20/h4-5,10,14H,2-3,6-7H2,1H3,(H,21,22)/t10-,14-/m1/s1
InChIKeyGZUPUCRLNRXLLD-QMTHXVAHSA-N
XLogP1.45
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.84
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (3R,8aS)-7-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,8aS)-7-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate?
The IUPAC name of methyl (3R,8aS)-7-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate (CID 28905907) is methyl (3R,8aS)-7-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate.
What is the SMILES notation for methyl (3R,8aS)-7-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate?
The canonical SMILES for methyl (3R,8aS)-7-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate is COC(=O)[C@H]1SC[C@@H]2C(=O)N(CCNc3ncc(C(F)(F)F)cc3Cl)CC(=O)N21.
What is the InChIKey of methyl (3R,8aS)-7-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate?
The InChIKey is GZUPUCRLNRXLLD-QMTHXVAHSA-N. The full InChI is InChI=1S/C16H16ClF3N4O4S/c1-28-15(27)14-24-10(7-29-14)13(26)23(6-11(24)25)3-2-21-12-9(17)4-8(5-22-12)16(18,19)20/h4-5,10,14H,2-3,6-7H2,1H3,(H,21,22)/t10-,14-/m1/s1.
What are the key properties of methyl (3R,8aS)-7-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate?
methyl (3R,8aS)-7-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate has a molecular weight of 452.84 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,8aS)-7-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate is sourced from PubChem (CID 28905907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).