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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Related Compounds

1-[3-(Thian-4-ylamino)pyrrolidin-1-yl]propan-1-one
CID 71969178
2-(cyclopentylthio)-N-(1-methyl-5-oxopyrrolidin-3-yl)acetamide
CID 71789138
3-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-methylpropanamide
CID 134840045
2-Amino-4-(methylsulfanyl)-1-(pyrrolidin-1-yl)butan-1-one
CID 13891675
4-(1,4-Dithiepan-6-ylamino)-1-propylpyrrolidin-2-one
CID 56717766
N-[2-oxo-2-(2-propyl-1,3-thiazolidin-3-yl)ethyl]acetamide
CID 71856753
(2S)-2-amino-4-methylsulfanyl-1-pyrrolidin-1-ylbutan-1-one
CID 10375592
N-[3-methylsulfanyl-1-oxo-1-(1,3-thiazolidin-3-yl)propan-2-yl]acetamide
CID 13048730
N-[(2R)-3-methylsulfanyl-1-oxo-1-(1,3-thiazolidin-3-yl)propan-2-yl]acetamide
CID 13048731
N-(3-ethylsulfanyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)acetamide
CID 13048739
N-(N-Acetyl-S-ethyl-L-cysteinyl)pyrrolidine
CID 13048740
2-Amino-3-ethylsulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 13059413

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).