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

C13H25N3O2S — CID 20771815

IUPACN-(2-acetamidoethyl)-3-(3-ethylsulfanylpyrrolidin-1-yl)propanamide
SMILESCCSC1CCN(CCC(=O)NCCNC(C)=O)C1
InChIInChI=1S/C13H25N3O2S/c1-3-19-12-4-8-16(10-12)9-5-13(18)15-7-6-14-11(2)17/h12H,3-10H2,1-2H3,(H,14,17)(H,15,18)
InChIKeyXHWAFLUUYBWPON-UHFFFAOYSA-N
MW287.43 g/mol
LogP0.46
Rot. Bonds8

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

N-(2-acetamidoethyl)-3-(3-ethylsulfanylpyrrolidin-1-yl)propanamide (PubChem CID 20771815) has the molecular formula C13H25N3O2S and a molecular weight of 287.43 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-3-(3-ethylsulfanylpyrrolidin-1-yl)propanamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-3-(3-ethylsulfanylpyrrolidin-1-yl)propanamide
PubChem CID20771815
Molecular FormulaC13H25N3O2S
Molecular Weight287.43 g/mol
Exact Mass287.17
IUPAC NameN-(2-acetamidoethyl)-3-(3-ethylsulfanylpyrrolidin-1-yl)propanamide
SMILESCCSC1CCN(CCC(=O)NCCNC(C)=O)C1
InChIInChI=1S/C13H25N3O2S/c1-3-19-12-4-8-16(10-12)9-5-13(18)15-7-6-14-11(2)17/h12H,3-10H2,1-2H3,(H,14,17)(H,15,18)
InChIKeyXHWAFLUUYBWPON-UHFFFAOYSA-N
XLogP0.46
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 50.46
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-ethylsulfanylpyrrolidin-1-yl)propanamide?
The IUPAC name of N-(2-acetamidoethyl)-3-(3-ethylsulfanylpyrrolidin-1-yl)propanamide (CID 20771815) is N-(2-acetamidoethyl)-3-(3-ethylsulfanylpyrrolidin-1-yl)propanamide.
What is the SMILES notation for N-(2-acetamidoethyl)-3-(3-ethylsulfanylpyrrolidin-1-yl)propanamide?
The canonical SMILES for N-(2-acetamidoethyl)-3-(3-ethylsulfanylpyrrolidin-1-yl)propanamide is CCSC1CCN(CCC(=O)NCCNC(C)=O)C1.
What is the InChIKey of N-(2-acetamidoethyl)-3-(3-ethylsulfanylpyrrolidin-1-yl)propanamide?
The InChIKey is XHWAFLUUYBWPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2S/c1-3-19-12-4-8-16(10-12)9-5-13(18)15-7-6-14-11(2)17/h12H,3-10H2,1-2H3,(H,14,17)(H,15,18).
What are the key properties of N-(2-acetamidoethyl)-3-(3-ethylsulfanylpyrrolidin-1-yl)propanamide?
N-(2-acetamidoethyl)-3-(3-ethylsulfanylpyrrolidin-1-yl)propanamide has a molecular weight of 287.43 g/mol, XLogP of 0.46, 8 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-ethylsulfanylpyrrolidin-1-yl)propanamide is sourced from PubChem (CID 20771815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).