2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(4-pyrrolidin-1-ylphenyl)acetamide

C17H25N3O3S — CID 51199480

IUPAC2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
SMILESCN(CC(=O)Nc1ccc(N2CCCC2)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H25N3O3S/c1-19(16-8-11-24(22,23)13-16)12-17(21)18-14-4-6-15(7-5-14)20-9-2-3-10-20/h4-7,16H,2-3,8-13H2,1H3,(H,18,21)
InChIKeyDSBWRRHPGBYCKK-UHFFFAOYSA-N
MW351.47 g/mol
LogP1.34
Rot. Bonds5

About 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(4-pyrrolidin-1-ylphenyl)acetamide

2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(4-pyrrolidin-1-ylphenyl)acetamide (PubChem CID 51199480) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(4-pyrrolidin-1-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
PubChem CID51199480
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
SMILESCN(CC(=O)Nc1ccc(N2CCCC2)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H25N3O3S/c1-19(16-8-11-24(22,23)13-16)12-17(21)18-14-4-6-15(7-5-14)20-9-2-3-10-20/h4-7,16H,2-3,8-13H2,1H3,(H,18,21)
InChIKeyDSBWRRHPGBYCKK-UHFFFAOYSA-N
XLogP1.34
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55387567
N-(4-cyclopentylsulfanylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 94070420
N-(4-cyclopentylsulfanylphenyl)-2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 94070419
methyl 4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]acetyl]amino]benzoate
CID 109001862
2-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 42335959
N-(3,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 42917926
N-(3,5-dimethylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 29112590
N-(2,3-dihydro-1H-inden-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 9115993
N-(1,1-dioxothiolan-3-yl)-N-methyl-3-(4-pyrrolidin-1-ylanilino)propanamide
CID 109026675
(3R)-1,1-dioxo-N-(4-piperidin-1-ylphenyl)thiolane-3-carboxamide
CID 40952898
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 9438095
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 18191472

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(4-pyrrolidin-1-ylphenyl)acetamide (CID 51199480) is 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(4-pyrrolidin-1-ylphenyl)acetamide.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(4-pyrrolidin-1-ylphenyl)acetamide is CN(CC(=O)Nc1ccc(N2CCCC2)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The InChIKey is DSBWRRHPGBYCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-19(16-8-11-24(22,23)13-16)12-17(21)18-14-4-6-15(7-5-14)20-9-2-3-10-20/h4-7,16H,2-3,8-13H2,1H3,(H,18,21).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(4-pyrrolidin-1-ylphenyl)acetamide?
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(4-pyrrolidin-1-ylphenyl)acetamide has a molecular weight of 351.47 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(4-pyrrolidin-1-ylphenyl)acetamide is sourced from PubChem (CID 51199480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).