2-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)-2-oxoacetamide

C20H21N3O2S — CID 22515454

IUPAC2-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)-2-oxoacetamide
SMILESCc1csc(NC(=O)C(=O)c2cc(C)n(-c3c(C)cccc3C)c2C)n1
InChIInChI=1S/C20H21N3O2S/c1-11-7-6-8-12(2)17(11)23-14(4)9-16(15(23)5)18(24)19(25)22-20-21-13(3)10-26-20/h6-10H,1-5H3,(H,21,22,25)
InChIKeyZBCYGAIYMHHVLQ-UHFFFAOYSA-N
MW367.47 g/mol
LogP4.30
Rot. Bonds4

About 2-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)-2-oxoacetamide

2-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)-2-oxoacetamide (PubChem CID 22515454) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 2-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)-2-oxoacetamide.

Molecular Properties

Compound Name2-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)-2-oxoacetamide
PubChem CID22515454
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name2-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)-2-oxoacetamide
SMILESCc1csc(NC(=O)C(=O)c2cc(C)n(-c3c(C)cccc3C)c2C)n1
InChIInChI=1S/C20H21N3O2S/c1-11-7-6-8-12(2)17(11)23-14(4)9-16(15(23)5)18(24)19(25)22-20-21-13(3)10-26-20/h6-10H,1-5H3,(H,21,22,25)
InChIKeyZBCYGAIYMHHVLQ-UHFFFAOYSA-N
XLogP4.30
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)-2-oxoacetamide?
The IUPAC name of 2-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)-2-oxoacetamide (CID 22515454) is 2-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)-2-oxoacetamide.
What is the SMILES notation for 2-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)-2-oxoacetamide?
The canonical SMILES for 2-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)-2-oxoacetamide is Cc1csc(NC(=O)C(=O)c2cc(C)n(-c3c(C)cccc3C)c2C)n1.
What is the InChIKey of 2-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)-2-oxoacetamide?
The InChIKey is ZBCYGAIYMHHVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-11-7-6-8-12(2)17(11)23-14(4)9-16(15(23)5)18(24)19(25)22-20-21-13(3)10-26-20/h6-10H,1-5H3,(H,21,22,25).
What are the key properties of 2-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)-2-oxoacetamide?
2-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)-2-oxoacetamide has a molecular weight of 367.47 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)-2-oxoacetamide is sourced from PubChem (CID 22515454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).