2-acetamido-N-[(1-ethylpiperidin-4-yl)methyl]-3-sulfanylpropanamide

C13H25N3O2S — CID 107769367

IUPAC2-acetamido-N-[(1-ethylpiperidin-4-yl)methyl]-3-sulfanylpropanamide
SMILESCCN1CCC(CNC(=O)C(CS)NC(C)=O)CC1
InChIInChI=1S/C13H25N3O2S/c1-3-16-6-4-11(5-7-16)8-14-13(18)12(9-19)15-10(2)17/h11-12,19H,3-9H2,1-2H3,(H,14,18)(H,15,17)
InChIKeyODTYNYIJIGDEPY-UHFFFAOYSA-N
MW287.43 g/mol
LogP0.27
Rot. Bonds6

About 2-acetamido-N-[(1-ethylpiperidin-4-yl)methyl]-3-sulfanylpropanamide

2-acetamido-N-[(1-ethylpiperidin-4-yl)methyl]-3-sulfanylpropanamide (PubChem CID 107769367) has the molecular formula C13H25N3O2S and a molecular weight of 287.43 g/mol. Its IUPAC name is 2-acetamido-N-[(1-ethylpiperidin-4-yl)methyl]-3-sulfanylpropanamide.

Molecular Properties

Compound Name2-acetamido-N-[(1-ethylpiperidin-4-yl)methyl]-3-sulfanylpropanamide
PubChem CID107769367
Molecular FormulaC13H25N3O2S
Molecular Weight287.43 g/mol
Exact Mass287.17
IUPAC Name2-acetamido-N-[(1-ethylpiperidin-4-yl)methyl]-3-sulfanylpropanamide
SMILESCCN1CCC(CNC(=O)C(CS)NC(C)=O)CC1
InChIInChI=1S/C13H25N3O2S/c1-3-16-6-4-11(5-7-16)8-14-13(18)12(9-19)15-10(2)17/h11-12,19H,3-9H2,1-2H3,(H,14,18)(H,15,17)
InChIKeyODTYNYIJIGDEPY-UHFFFAOYSA-N
XLogP0.27
TPSA61.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,6S)-6-Butyl-1-cyclohexylmethyl-3-mercaptomethyl-piperazine-2,5-dione
CID 9857957
3-(2-Butanyl)-6-methyl-2,5-piperazinedione
CID 45359405
(3S,6S)-3-((2S)-butan-2-yl)-6-methylpiperazine-2,5-dione
CID 71359704
(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methyl-N-(3-methylbutyl)pentanamide
CID 44351835
(2S)-2-amino-3-methyl-1-thiomorpholin-4-ylpentan-1-one
CID 61174564
(3S,6S)-3-[(2S)-butan-2-yl]-6-propan-2-ylpiperazine-2,5-dione
CID 12086127
3,6-Di-sec-butylpiperazine-2,5-dione
CID 3252652
(S)-N-((S)-1-amino-3-methyl-1-oxobutan-2-yl)-2-(2-mercaptoacetamido)-3-methylbutanamide
CID 46882379
(2S,3R)-N-((S)-1-amino-3-methyl-1-oxobutan-2-yl)-2-(2-mercaptoacetamido)-3-methylpentanamide
CID 46882644
(2S,3R)-N-((S)-1-amino-4-methyl-1-oxopentan-2-yl)-2-(2-mercaptoacetamido)-3-methylpentanamide
CID 46882645
cyclo(L-leucyl-L-methionyl)
CID 14482358
(3S,6S)-3,6-di-sec-butylpiperazine-2,5-dione
CID 16395765

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[(1-ethylpiperidin-4-yl)methyl]-3-sulfanylpropanamide?
The IUPAC name of 2-acetamido-N-[(1-ethylpiperidin-4-yl)methyl]-3-sulfanylpropanamide (CID 107769367) is 2-acetamido-N-[(1-ethylpiperidin-4-yl)methyl]-3-sulfanylpropanamide.
What is the SMILES notation for 2-acetamido-N-[(1-ethylpiperidin-4-yl)methyl]-3-sulfanylpropanamide?
The canonical SMILES for 2-acetamido-N-[(1-ethylpiperidin-4-yl)methyl]-3-sulfanylpropanamide is CCN1CCC(CNC(=O)C(CS)NC(C)=O)CC1.
What is the InChIKey of 2-acetamido-N-[(1-ethylpiperidin-4-yl)methyl]-3-sulfanylpropanamide?
The InChIKey is ODTYNYIJIGDEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2S/c1-3-16-6-4-11(5-7-16)8-14-13(18)12(9-19)15-10(2)17/h11-12,19H,3-9H2,1-2H3,(H,14,18)(H,15,17).
What are the key properties of 2-acetamido-N-[(1-ethylpiperidin-4-yl)methyl]-3-sulfanylpropanamide?
2-acetamido-N-[(1-ethylpiperidin-4-yl)methyl]-3-sulfanylpropanamide has a molecular weight of 287.43 g/mol, XLogP of 0.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[(1-ethylpiperidin-4-yl)methyl]-3-sulfanylpropanamide is sourced from PubChem (CID 107769367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).