N-[1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide

C13H23N3O2S — CID 107769692

IUPACN-[1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
SMILESCC(=O)NC(CS)C(=O)N1CCN2CCCCC2C1
InChIInChI=1S/C13H23N3O2S/c1-10(17)14-12(9-19)13(18)16-7-6-15-5-3-2-4-11(15)8-16/h11-12,19H,2-9H2,1H3,(H,14,17)
InChIKeyHWWNAOIGXBWZOZ-UHFFFAOYSA-N
MW285.41 g/mol
LogP0.12
Rot. Bonds3

About N-[1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide

N-[1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide (PubChem CID 107769692) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is N-[1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
PubChem CID107769692
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC NameN-[1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
SMILESCC(=O)NC(CS)C(=O)N1CCN2CCCCC2C1
InChIInChI=1S/C13H23N3O2S/c1-10(17)14-12(9-19)13(18)16-7-6-15-5-3-2-4-11(15)8-16/h11-12,19H,2-9H2,1H3,(H,14,17)
InChIKeyHWWNAOIGXBWZOZ-UHFFFAOYSA-N
XLogP0.12
TPSA52.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide?
The IUPAC name of N-[1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide (CID 107769692) is N-[1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide.
What is the SMILES notation for N-[1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide?
The canonical SMILES for N-[1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide is CC(=O)NC(CS)C(=O)N1CCN2CCCCC2C1.
What is the InChIKey of N-[1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide?
The InChIKey is HWWNAOIGXBWZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-10(17)14-12(9-19)13(18)16-7-6-15-5-3-2-4-11(15)8-16/h11-12,19H,2-9H2,1H3,(H,14,17).
What are the key properties of N-[1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide?
N-[1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide has a molecular weight of 285.41 g/mol, XLogP of 0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide is sourced from PubChem (CID 107769692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).