2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-pyrrol-1-ylethyl)acetamide

C13H21N3O3S — CID 118795526

IUPAC2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-pyrrol-1-ylethyl)acetamide
SMILESCN(CC(=O)NCCn1cccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H21N3O3S/c1-15(12-4-9-20(18,19)11-12)10-13(17)14-5-8-16-6-2-3-7-16/h2-3,6-7,12H,4-5,8-11H2,1H3,(H,14,17)
InChIKeyKVRBYJOAVFVFQM-UHFFFAOYSA-N
MW299.40 g/mol
LogP-0.28
Rot. Bonds6

About 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-pyrrol-1-ylethyl)acetamide

2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-pyrrol-1-ylethyl)acetamide (PubChem CID 118795526) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-pyrrol-1-ylethyl)acetamide.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-pyrrol-1-ylethyl)acetamide
PubChem CID118795526
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-pyrrol-1-ylethyl)acetamide
SMILESCN(CC(=O)NCCn1cccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H21N3O3S/c1-15(12-4-9-20(18,19)11-12)10-13(17)14-5-8-16-6-2-3-7-16/h2-3,6-7,12H,4-5,8-11H2,1H3,(H,14,17)
InChIKeyKVRBYJOAVFVFQM-UHFFFAOYSA-N
XLogP-0.28
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-prop-2-ynylacetamide
CID 94187187
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 51182965
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl]acetamide
CID 118769438
N-[2-(3,5-dichlorophenyl)ethyl]-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 52512350
N-[2-(3,5-dichlorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 51127064
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)acetamide
CID 94055154
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]acetamide
CID 91838163
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-quinolin-8-yloxyethyl)acetamide
CID 131919717
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]acetamide
CID 60551924
N-[(1,5-dimethylindazol-3-yl)methyl]-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 125176476
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-pyridin-2-ylacetamide
CID 47164063
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(2-ethoxyphenyl)methyl]acetamide
CID 86830047

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-pyrrol-1-ylethyl)acetamide?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-pyrrol-1-ylethyl)acetamide (CID 118795526) is 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-pyrrol-1-ylethyl)acetamide.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-pyrrol-1-ylethyl)acetamide?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-pyrrol-1-ylethyl)acetamide is CN(CC(=O)NCCn1cccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-pyrrol-1-ylethyl)acetamide?
The InChIKey is KVRBYJOAVFVFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-15(12-4-9-20(18,19)11-12)10-13(17)14-5-8-16-6-2-3-7-16/h2-3,6-7,12H,4-5,8-11H2,1H3,(H,14,17).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-pyrrol-1-ylethyl)acetamide?
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-pyrrol-1-ylethyl)acetamide has a molecular weight of 299.40 g/mol, XLogP of -0.28, 6 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-(2-pyrrol-1-ylethyl)acetamide is sourced from PubChem (CID 118795526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).