2-acetamido-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-sulfanylpropanamide

C13H23N3O2S — CID 107769746

IUPAC2-acetamido-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-sulfanylpropanamide
SMILESCC(=O)NC(CS)C(=O)NC1CCN2CCCC2C1
InChIInChI=1S/C13H23N3O2S/c1-9(17)14-12(8-19)13(18)15-10-4-6-16-5-2-3-11(16)7-10/h10-12,19H,2-8H2,1H3,(H,14,17)(H,15,18)
InChIKeyHAVFPKBYHUJAQM-UHFFFAOYSA-N
MW285.41 g/mol
LogP0.16
Rot. Bonds4

About 2-acetamido-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-sulfanylpropanamide

2-acetamido-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-sulfanylpropanamide (PubChem CID 107769746) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is 2-acetamido-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-sulfanylpropanamide.

Molecular Properties

Compound Name2-acetamido-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-sulfanylpropanamide
PubChem CID107769746
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Name2-acetamido-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-sulfanylpropanamide
SMILESCC(=O)NC(CS)C(=O)NC1CCN2CCCC2C1
InChIInChI=1S/C13H23N3O2S/c1-9(17)14-12(8-19)13(18)15-10-4-6-16-5-2-3-11(16)7-10/h10-12,19H,2-8H2,1H3,(H,14,17)(H,15,18)
InChIKeyHAVFPKBYHUJAQM-UHFFFAOYSA-N
XLogP0.16
TPSA61.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 50.16
H-Bond Donors ≤ 53
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 2-acetamido-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-sulfanylpropanamide?
The IUPAC name of 2-acetamido-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-sulfanylpropanamide (CID 107769746) is 2-acetamido-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-sulfanylpropanamide.
What is the SMILES notation for 2-acetamido-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-sulfanylpropanamide?
The canonical SMILES for 2-acetamido-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-sulfanylpropanamide is CC(=O)NC(CS)C(=O)NC1CCN2CCCC2C1.
What is the InChIKey of 2-acetamido-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-sulfanylpropanamide?
The InChIKey is HAVFPKBYHUJAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-9(17)14-12(8-19)13(18)15-10-4-6-16-5-2-3-11(16)7-10/h10-12,19H,2-8H2,1H3,(H,14,17)(H,15,18).
What are the key properties of 2-acetamido-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-sulfanylpropanamide?
2-acetamido-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-sulfanylpropanamide has a molecular weight of 285.41 g/mol, XLogP of 0.16, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-sulfanylpropanamide is sourced from PubChem (CID 107769746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).