3-(2,5-dimethylpyrrol-1-yl)-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methoxybenzamide

C19H24N2O4S — CID 102561014

IUPAC3-(2,5-dimethylpyrrol-1-yl)-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCC2CCCS2(=O)=O)cc1-n1c(C)ccc1C
InChIInChI=1S/C19H24N2O4S/c1-13-6-7-14(2)21(13)17-11-15(8-9-18(17)25-3)19(22)20-12-16-5-4-10-26(16,23)24/h6-9,11,16H,4-5,10,12H2,1-3H3,(H,20,22)
InChIKeyZHIMWZUKBNYHLC-UHFFFAOYSA-N
MW376.48 g/mol
LogP2.41
Rot. Bonds5

About 3-(2,5-dimethylpyrrol-1-yl)-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methoxybenzamide

3-(2,5-dimethylpyrrol-1-yl)-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methoxybenzamide (PubChem CID 102561014) has the molecular formula C19H24N2O4S and a molecular weight of 376.48 g/mol. Its IUPAC name is 3-(2,5-dimethylpyrrol-1-yl)-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-(2,5-dimethylpyrrol-1-yl)-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methoxybenzamide
PubChem CID102561014
Molecular FormulaC19H24N2O4S
Molecular Weight376.48 g/mol
Exact Mass376.15
IUPAC Name3-(2,5-dimethylpyrrol-1-yl)-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCC2CCCS2(=O)=O)cc1-n1c(C)ccc1C
InChIInChI=1S/C19H24N2O4S/c1-13-6-7-14(2)21(13)17-11-15(8-9-18(17)25-3)19(22)20-12-16-5-4-10-26(16,23)24/h6-9,11,16H,4-5,10,12H2,1-3H3,(H,20,22)
InChIKeyZHIMWZUKBNYHLC-UHFFFAOYSA-N
XLogP2.41
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-4-hydroxybenzamide
CID 81040556
3-amino-4-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide
CID 81041972
3-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide
CID 81039516
4-carbamothioyl-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide
CID 81038480
2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]pyridine-4-carboxamide
CID 81039827
4-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-3-nitrobenzamide
CID 81042706
N-[(1,1-dioxothiolan-2-yl)methyl]-2-hydroxy-3-methylbenzamide
CID 81040165
N-[(1,1-dioxothiolan-2-yl)methyl]-2-methyl-5-sulfanylbenzamide
CID 107032927
N-[[(1S,3R)-3-[[(3,4-dimethoxybenzoyl)amino]methyl]cyclohexyl]methyl]-3,4-dimethoxybenzamide
CID 1104771
N-[(1,1-dioxothiolan-2-yl)methyl]-2-fluoro-3-methylbenzamide
CID 81344083
3,4-dimethoxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
CID 110737466
N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(3,5-dimethylpyrazol-1-yl)-4-methoxybenzamide
CID 100906401

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methoxybenzamide?
The IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methoxybenzamide (CID 102561014) is 3-(2,5-dimethylpyrrol-1-yl)-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methoxybenzamide.
What is the SMILES notation for 3-(2,5-dimethylpyrrol-1-yl)-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methoxybenzamide?
The canonical SMILES for 3-(2,5-dimethylpyrrol-1-yl)-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methoxybenzamide is COc1ccc(C(=O)NCC2CCCS2(=O)=O)cc1-n1c(C)ccc1C.
What is the InChIKey of 3-(2,5-dimethylpyrrol-1-yl)-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methoxybenzamide?
The InChIKey is ZHIMWZUKBNYHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4S/c1-13-6-7-14(2)21(13)17-11-15(8-9-18(17)25-3)19(22)20-12-16-5-4-10-26(16,23)24/h6-9,11,16H,4-5,10,12H2,1-3H3,(H,20,22).
What are the key properties of 3-(2,5-dimethylpyrrol-1-yl)-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methoxybenzamide?
3-(2,5-dimethylpyrrol-1-yl)-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methoxybenzamide has a molecular weight of 376.48 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylpyrrol-1-yl)-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methoxybenzamide is sourced from PubChem (CID 102561014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).