4-(3-acetyl-2,5-dimethylpyrrol-1-yl)-N-methyl-N-(thian-4-yl)benzamide

C21H26N2O2S — CID 91833483

IUPAC4-(3-acetyl-2,5-dimethylpyrrol-1-yl)-N-methyl-N-(thian-4-yl)benzamide
SMILESCC(=O)c1cc(C)n(-c2ccc(C(=O)N(C)C3CCSCC3)cc2)c1C
InChIInChI=1S/C21H26N2O2S/c1-14-13-20(16(3)24)15(2)23(14)19-7-5-17(6-8-19)21(25)22(4)18-9-11-26-12-10-18/h5-8,13,18H,9-12H2,1-4H3
InChIKeyXTSNSXPWVKGOGA-UHFFFAOYSA-N
MW370.52 g/mol
LogP4.26
Rot. Bonds4

About 4-(3-acetyl-2,5-dimethylpyrrol-1-yl)-N-methyl-N-(thian-4-yl)benzamide

4-(3-acetyl-2,5-dimethylpyrrol-1-yl)-N-methyl-N-(thian-4-yl)benzamide (PubChem CID 91833483) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is 4-(3-acetyl-2,5-dimethylpyrrol-1-yl)-N-methyl-N-(thian-4-yl)benzamide.

Molecular Properties

Compound Name4-(3-acetyl-2,5-dimethylpyrrol-1-yl)-N-methyl-N-(thian-4-yl)benzamide
PubChem CID91833483
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name4-(3-acetyl-2,5-dimethylpyrrol-1-yl)-N-methyl-N-(thian-4-yl)benzamide
SMILESCC(=O)c1cc(C)n(-c2ccc(C(=O)N(C)C3CCSCC3)cc2)c1C
InChIInChI=1S/C21H26N2O2S/c1-14-13-20(16(3)24)15(2)23(14)19-7-5-17(6-8-19)21(25)22(4)18-9-11-26-12-10-18/h5-8,13,18H,9-12H2,1-4H3
InChIKeyXTSNSXPWVKGOGA-UHFFFAOYSA-N
XLogP4.26
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[4-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]phenyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 70708279
N-[(3S)-1,1-dioxothiolan-3-yl]-N,2,5-trimethyl-1-phenylpyrrole-3-carboxamide
CID 37249177
N-(1,1-dioxothiolan-3-yl)-1-(4-methoxyphenyl)-N,2,5-trimethylpyrrole-3-carboxamide
CID 42925003
2-[(3S)-3-hydroxypyrrolidin-1-yl]-N,1-dimethyl-N-(thian-4-yl)benzimidazole-5-carboxamide
CID 72930074
4-(3-formyl-2,5-dimethylpyrrol-1-yl)-N,N-dimethylbenzamide
CID 22163927
3-hydroxy-N,4-dimethyl-N-(thiolan-3-yl)benzamide
CID 43296951
1-[1-[4-[(3S)-3-ethylmorpholine-4-carbonyl]phenyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 70784436
1-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 39439431
1-[4-(3-acetyl-2,5-dimethylpyrrol-1-yl)benzoyl]-4-methylpiperidine-4-carbonitrile
CID 90653743
2-[4-(3-acetyl-2,5-dimethylpyrrol-1-yl)phenyl]acetonitrile
CID 100523120
N-methyl-5-propyl-N-(thian-4-yl)thiophene-3-carboxamide
CID 91841758
3-bromo-N,4-dimethyl-N-(thiolan-3-yl)benzamide
CID 81471867

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetyl-2,5-dimethylpyrrol-1-yl)-N-methyl-N-(thian-4-yl)benzamide?
The IUPAC name of 4-(3-acetyl-2,5-dimethylpyrrol-1-yl)-N-methyl-N-(thian-4-yl)benzamide (CID 91833483) is 4-(3-acetyl-2,5-dimethylpyrrol-1-yl)-N-methyl-N-(thian-4-yl)benzamide.
What is the SMILES notation for 4-(3-acetyl-2,5-dimethylpyrrol-1-yl)-N-methyl-N-(thian-4-yl)benzamide?
The canonical SMILES for 4-(3-acetyl-2,5-dimethylpyrrol-1-yl)-N-methyl-N-(thian-4-yl)benzamide is CC(=O)c1cc(C)n(-c2ccc(C(=O)N(C)C3CCSCC3)cc2)c1C.
What is the InChIKey of 4-(3-acetyl-2,5-dimethylpyrrol-1-yl)-N-methyl-N-(thian-4-yl)benzamide?
The InChIKey is XTSNSXPWVKGOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-14-13-20(16(3)24)15(2)23(14)19-7-5-17(6-8-19)21(25)22(4)18-9-11-26-12-10-18/h5-8,13,18H,9-12H2,1-4H3.
What are the key properties of 4-(3-acetyl-2,5-dimethylpyrrol-1-yl)-N-methyl-N-(thian-4-yl)benzamide?
4-(3-acetyl-2,5-dimethylpyrrol-1-yl)-N-methyl-N-(thian-4-yl)benzamide has a molecular weight of 370.52 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetyl-2,5-dimethylpyrrol-1-yl)-N-methyl-N-(thian-4-yl)benzamide is sourced from PubChem (CID 91833483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).