3-(2,5-dimethylpyrrol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide

C14H22N2O3S — CID 110688958

IUPAC3-(2,5-dimethylpyrrol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
SMILESCc1ccc(C)n1CCC(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H22N2O3S/c1-11-4-5-12(2)16(11)8-6-14(17)15(3)13-7-9-20(18,19)10-13/h4-5,13H,6-10H2,1-3H3
InChIKeyKGMMOKPSFHYRBK-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.14
Rot. Bonds4

About 3-(2,5-dimethylpyrrol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide

3-(2,5-dimethylpyrrol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide (PubChem CID 110688958) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 3-(2,5-dimethylpyrrol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide.

Molecular Properties

Compound Name3-(2,5-dimethylpyrrol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
PubChem CID110688958
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name3-(2,5-dimethylpyrrol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
SMILESCc1ccc(C)n1CCC(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H22N2O3S/c1-11-4-5-12(2)16(11)8-6-14(17)15(3)13-7-9-20(18,19)10-13/h4-5,13H,6-10H2,1-3H3
InChIKeyKGMMOKPSFHYRBK-UHFFFAOYSA-N
XLogP1.14
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-methyl-3-pyrrolidin-1-ylpropanamide
CID 110688152
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
N-(1,1-dioxothiolan-3-yl)-N-methyl-3-(2,4,6-trimethylanilino)propanamide
CID 109026631
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 25353996
N-(1,1-dioxothiolan-3-yl)-3-(4-formylpiperazin-1-yl)-N-methylpropanamide
CID 109017967
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-(3-methylphenyl)sulfanylacetamide
CID 94214701
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 95157289
3-(benzenesulfonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 110294969
N-(1,1-dioxothiolan-3-yl)-3-(4-fluoroanilino)-N-methylpropanamide
CID 109026637
N-(1,1-dioxothiolan-3-yl)-N-methyl-3-(1-methylindol-3-yl)propanamide
CID 110852886
N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(2-methylphenoxy)butanamide
CID 127115901
N-[(3R)-1,1-dioxothiolan-3-yl]-N,4-dimethylbenzamide
CID 7430109

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
The IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide (CID 110688958) is 3-(2,5-dimethylpyrrol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide.
What is the SMILES notation for 3-(2,5-dimethylpyrrol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
The canonical SMILES for 3-(2,5-dimethylpyrrol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide is Cc1ccc(C)n1CCC(=O)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(2,5-dimethylpyrrol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
The InChIKey is KGMMOKPSFHYRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-11-4-5-12(2)16(11)8-6-14(17)15(3)13-7-9-20(18,19)10-13/h4-5,13H,6-10H2,1-3H3.
What are the key properties of 3-(2,5-dimethylpyrrol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
3-(2,5-dimethylpyrrol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide has a molecular weight of 298.41 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylpyrrol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide is sourced from PubChem (CID 110688958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).