4-[[[2-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide

C25H29N3O2S — CID 37214416

IUPAC4-[[[2-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(C)CC(=O)c2cc(C)n(-c3cccc(SC)c3)c2C)cc1
InChIInChI=1S/C25H29N3O2S/c1-17-13-23(18(2)28(17)21-7-6-8-22(14-21)31-5)24(29)16-27(4)15-19-9-11-20(12-10-19)25(30)26-3/h6-14H,15-16H2,1-5H3,(H,26,30)
InChIKeyLOSDLJACYIWYDI-UHFFFAOYSA-N
MW435.59 g/mol
LogP4.49
Rot. Bonds8

About 4-[[[2-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide

4-[[[2-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide (PubChem CID 37214416) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is 4-[[[2-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[[2-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
PubChem CID37214416
Molecular FormulaC25H29N3O2S
Molecular Weight435.59 g/mol
Exact Mass435.20
IUPAC Name4-[[[2-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(C)CC(=O)c2cc(C)n(-c3cccc(SC)c3)c2C)cc1
InChIInChI=1S/C25H29N3O2S/c1-17-13-23(18(2)28(17)21-7-6-8-22(14-21)31-5)24(29)16-27(4)15-19-9-11-20(12-10-19)25(30)26-3/h6-14H,15-16H2,1-5H3,(H,26,30)
InChIKeyLOSDLJACYIWYDI-UHFFFAOYSA-N
XLogP4.49
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 54.49
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

4-[[[2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
CID 78817571
4-[[[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
CID 9123949
methyl 4-[2,5-dimethyl-3-[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]pyrrol-1-yl]butanoate
CID 9124001
4-[3-[2-[benzyl(methyl)amino]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 40645844
N-methyl-4-[(3-methylsulfanylanilino)methyl]benzamide
CID 60961432
1-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 40689310
1-[2-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-oxoethyl]-4-oxoquinoline-3-carbonitrile
CID 56521223
4-[[[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 33394615
4-[[[2-(dibenzylamino)-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
CID 9003318
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 40623326
1-(4-fluorophenyl)-N,2,5-trimethylpyrrole-3-carboxamide
CID 47101401
1-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 55356794

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[[2-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide (CID 37214416) is 4-[[[2-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[[2-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[[2-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide is CNC(=O)c1ccc(CN(C)CC(=O)c2cc(C)n(-c3cccc(SC)c3)c2C)cc1.
What is the InChIKey of 4-[[[2-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide?
The InChIKey is LOSDLJACYIWYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S/c1-17-13-23(18(2)28(17)21-7-6-8-22(14-21)31-5)24(29)16-27(4)15-19-9-11-20(12-10-19)25(30)26-3/h6-14H,15-16H2,1-5H3,(H,26,30).
What are the key properties of 4-[[[2-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide?
4-[[[2-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide has a molecular weight of 435.59 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide is sourced from PubChem (CID 37214416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).