2-acetamido-N-[2-(1-methylpiperidin-4-yl)ethyl]-3-sulfanylpropanamide

C13H25N3O2S — CID 107769949

IUPAC2-acetamido-N-[2-(1-methylpiperidin-4-yl)ethyl]-3-sulfanylpropanamide
SMILESCC(=O)NC(CS)C(=O)NCCC1CCN(C)CC1
InChIInChI=1S/C13H25N3O2S/c1-10(17)15-12(9-19)13(18)14-6-3-11-4-7-16(2)8-5-11/h11-12,19H,3-9H2,1-2H3,(H,14,18)(H,15,17)
InChIKeyFXLYYUHPCITYJX-UHFFFAOYSA-N
MW287.43 g/mol
LogP0.27
Rot. Bonds6

About 2-acetamido-N-[2-(1-methylpiperidin-4-yl)ethyl]-3-sulfanylpropanamide

2-acetamido-N-[2-(1-methylpiperidin-4-yl)ethyl]-3-sulfanylpropanamide (PubChem CID 107769949) has the molecular formula C13H25N3O2S and a molecular weight of 287.43 g/mol. Its IUPAC name is 2-acetamido-N-[2-(1-methylpiperidin-4-yl)ethyl]-3-sulfanylpropanamide.

Molecular Properties

Compound Name2-acetamido-N-[2-(1-methylpiperidin-4-yl)ethyl]-3-sulfanylpropanamide
PubChem CID107769949
Molecular FormulaC13H25N3O2S
Molecular Weight287.43 g/mol
Exact Mass287.17
IUPAC Name2-acetamido-N-[2-(1-methylpiperidin-4-yl)ethyl]-3-sulfanylpropanamide
SMILESCC(=O)NC(CS)C(=O)NCCC1CCN(C)CC1
InChIInChI=1S/C13H25N3O2S/c1-10(17)15-12(9-19)13(18)14-6-3-11-4-7-16(2)8-5-11/h11-12,19H,3-9H2,1-2H3,(H,14,18)(H,15,17)
InChIKeyFXLYYUHPCITYJX-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

ethane;N-[2-(1-methylpiperidin-4-yl)ethyl]acetamide
CID 145305078
2-acetamido-N-[(1-ethylpiperidin-4-yl)methyl]-3-sulfanylpropanamide
CID 107769367
(2S)-2-amino-3-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide
CID 103814143
2-(hydroxymethyl)-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide
CID 115186732
2-amino-3-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide;dihydrochloride
CID 119865894
N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 24952547
2-acetamido-N-(4-propylcyclohexyl)-3-sulfanylpropanamide
CID 107769292
2-acetamido-N-[2-(carbamoylamino)ethyl]-3-sulfanylpropanamide
CID 107769803
2-[2-(1-methylpiperidin-4-yl)ethylamino]ethanethiol
CID 115224308
1,1-diethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]urea
CID 113231664
3-(methylamino)-N-[2-(1-methylpiperidin-4-yl)ethyl]propanamide
CID 114515725
N-[2-(1-methylpiperidin-4-yl)ethyl]-3-(propan-2-ylamino)propanamide
CID 113267480

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[2-(1-methylpiperidin-4-yl)ethyl]-3-sulfanylpropanamide?
The IUPAC name of 2-acetamido-N-[2-(1-methylpiperidin-4-yl)ethyl]-3-sulfanylpropanamide (CID 107769949) is 2-acetamido-N-[2-(1-methylpiperidin-4-yl)ethyl]-3-sulfanylpropanamide.
What is the SMILES notation for 2-acetamido-N-[2-(1-methylpiperidin-4-yl)ethyl]-3-sulfanylpropanamide?
The canonical SMILES for 2-acetamido-N-[2-(1-methylpiperidin-4-yl)ethyl]-3-sulfanylpropanamide is CC(=O)NC(CS)C(=O)NCCC1CCN(C)CC1.
What is the InChIKey of 2-acetamido-N-[2-(1-methylpiperidin-4-yl)ethyl]-3-sulfanylpropanamide?
The InChIKey is FXLYYUHPCITYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2S/c1-10(17)15-12(9-19)13(18)14-6-3-11-4-7-16(2)8-5-11/h11-12,19H,3-9H2,1-2H3,(H,14,18)(H,15,17).
What are the key properties of 2-acetamido-N-[2-(1-methylpiperidin-4-yl)ethyl]-3-sulfanylpropanamide?
2-acetamido-N-[2-(1-methylpiperidin-4-yl)ethyl]-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-[2-(1-methylpiperidin-4-yl)ethyl]-3-sulfanylpropanamide is sourced from PubChem (CID 107769949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).