6-[(3S)-5-(aminomethyl)-2-oxopyrrolidin-3-yl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one

C11H13N5O2S — CID 155662431

IUPAC6-[(3S)-5-(aminomethyl)-2-oxopyrrolidin-3-yl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one
SMILESNCC1C[C@@H](c2cnc3c(n2)NC(=O)CS3)C(=O)N1
InChIInChI=1S/C11H13N5O2S/c12-2-5-1-6(10(18)14-5)7-3-13-11-9(15-7)16-8(17)4-19-11/h3,5-6H,1-2,4,12H2,(H,14,18)(H,15,16,17)/t5?,6-/m0/s1
InChIKeyAFAWCDJZYHOFOD-GDVGLLTNSA-N
MW279.33 g/mol
LogP-0.55
Rot. Bonds2

About 6-[(3S)-5-(aminomethyl)-2-oxopyrrolidin-3-yl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one

6-[(3S)-5-(aminomethyl)-2-oxopyrrolidin-3-yl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one (PubChem CID 155662431) has the molecular formula C11H13N5O2S and a molecular weight of 279.33 g/mol. Its IUPAC name is 6-[(3S)-5-(aminomethyl)-2-oxopyrrolidin-3-yl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one.

Molecular Properties

Compound Name6-[(3S)-5-(aminomethyl)-2-oxopyrrolidin-3-yl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one
PubChem CID155662431
Molecular FormulaC11H13N5O2S
Molecular Weight279.33 g/mol
Exact Mass279.08
IUPAC Name6-[(3S)-5-(aminomethyl)-2-oxopyrrolidin-3-yl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one
SMILESNCC1C[C@@H](c2cnc3c(n2)NC(=O)CS3)C(=O)N1
InChIInChI=1S/C11H13N5O2S/c12-2-5-1-6(10(18)14-5)7-3-13-11-9(15-7)16-8(17)4-19-11/h3,5-6H,1-2,4,12H2,(H,14,18)(H,15,16,17)/t5?,6-/m0/s1
InChIKeyAFAWCDJZYHOFOD-GDVGLLTNSA-N
XLogP-0.55
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-5-(aminomethyl)-2-oxopyrrolidin-3-yl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one?
The IUPAC name of 6-[(3S)-5-(aminomethyl)-2-oxopyrrolidin-3-yl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one (CID 155662431) is 6-[(3S)-5-(aminomethyl)-2-oxopyrrolidin-3-yl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one.
What is the SMILES notation for 6-[(3S)-5-(aminomethyl)-2-oxopyrrolidin-3-yl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one?
The canonical SMILES for 6-[(3S)-5-(aminomethyl)-2-oxopyrrolidin-3-yl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one is NCC1C[C@@H](c2cnc3c(n2)NC(=O)CS3)C(=O)N1.
What is the InChIKey of 6-[(3S)-5-(aminomethyl)-2-oxopyrrolidin-3-yl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one?
The InChIKey is AFAWCDJZYHOFOD-GDVGLLTNSA-N. The full InChI is InChI=1S/C11H13N5O2S/c12-2-5-1-6(10(18)14-5)7-3-13-11-9(15-7)16-8(17)4-19-11/h3,5-6H,1-2,4,12H2,(H,14,18)(H,15,16,17)/t5?,6-/m0/s1.
What are the key properties of 6-[(3S)-5-(aminomethyl)-2-oxopyrrolidin-3-yl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one?
6-[(3S)-5-(aminomethyl)-2-oxopyrrolidin-3-yl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one has a molecular weight of 279.33 g/mol, XLogP of -0.55, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-5-(aminomethyl)-2-oxopyrrolidin-3-yl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one is sourced from PubChem (CID 155662431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).