N-(2-acetamidoethyl)-3-(3-methylsulfanylpyrrolidin-1-yl)propanamide

C12H23N3O2S — CID 71148685

IUPACN-(2-acetamidoethyl)-3-(3-methylsulfanylpyrrolidin-1-yl)propanamide
SMILESCSC1CCN(CCC(=O)NCCNC(C)=O)C1
InChIInChI=1S/C12H23N3O2S/c1-10(16)13-5-6-14-12(17)4-8-15-7-3-11(9-15)18-2/h11H,3-9H2,1-2H3,(H,13,16)(H,14,17)
InChIKeyXXRUYFLYQLPYBF-UHFFFAOYSA-N
MW273.40 g/mol
LogP0.07
Rot. Bonds7

About N-(2-acetamidoethyl)-3-(3-methylsulfanylpyrrolidin-1-yl)propanamide

N-(2-acetamidoethyl)-3-(3-methylsulfanylpyrrolidin-1-yl)propanamide (PubChem CID 71148685) has the molecular formula C12H23N3O2S and a molecular weight of 273.40 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-3-(3-methylsulfanylpyrrolidin-1-yl)propanamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-3-(3-methylsulfanylpyrrolidin-1-yl)propanamide
PubChem CID71148685
Molecular FormulaC12H23N3O2S
Molecular Weight273.40 g/mol
Exact Mass273.15
IUPAC NameN-(2-acetamidoethyl)-3-(3-methylsulfanylpyrrolidin-1-yl)propanamide
SMILESCSC1CCN(CCC(=O)NCCNC(C)=O)C1
InChIInChI=1S/C12H23N3O2S/c1-10(16)13-5-6-14-12(17)4-8-15-7-3-11(9-15)18-2/h11H,3-9H2,1-2H3,(H,13,16)(H,14,17)
InChIKeyXXRUYFLYQLPYBF-UHFFFAOYSA-N
XLogP0.07
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-3-(3-methylsulfanylpyrrolidin-1-yl)propanamide?
The IUPAC name of N-(2-acetamidoethyl)-3-(3-methylsulfanylpyrrolidin-1-yl)propanamide (CID 71148685) is N-(2-acetamidoethyl)-3-(3-methylsulfanylpyrrolidin-1-yl)propanamide.
What is the SMILES notation for N-(2-acetamidoethyl)-3-(3-methylsulfanylpyrrolidin-1-yl)propanamide?
The canonical SMILES for N-(2-acetamidoethyl)-3-(3-methylsulfanylpyrrolidin-1-yl)propanamide is CSC1CCN(CCC(=O)NCCNC(C)=O)C1.
What is the InChIKey of N-(2-acetamidoethyl)-3-(3-methylsulfanylpyrrolidin-1-yl)propanamide?
The InChIKey is XXRUYFLYQLPYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2S/c1-10(16)13-5-6-14-12(17)4-8-15-7-3-11(9-15)18-2/h11H,3-9H2,1-2H3,(H,13,16)(H,14,17).
What are the key properties of N-(2-acetamidoethyl)-3-(3-methylsulfanylpyrrolidin-1-yl)propanamide?
N-(2-acetamidoethyl)-3-(3-methylsulfanylpyrrolidin-1-yl)propanamide has a molecular weight of 273.40 g/mol, XLogP of 0.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-3-(3-methylsulfanylpyrrolidin-1-yl)propanamide is sourced from PubChem (CID 71148685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).