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

C18H16FN3O2S — CID 22515404

IUPAC2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)-2-oxoacetamide
SMILESCc1csc(NC(=O)C(=O)c2cc(C)n(-c3ccccc3F)c2C)n1
InChIInChI=1S/C18H16FN3O2S/c1-10-9-25-18(20-10)21-17(24)16(23)13-8-11(2)22(12(13)3)15-7-5-4-6-14(15)19/h4-9H,1-3H3,(H,20,21,24)
InChIKeyPQWQKROUCTZWQQ-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.82
Rot. Bonds4

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

2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)-2-oxoacetamide (PubChem CID 22515404) has the molecular formula C18H16FN3O2S and a molecular weight of 357.41 g/mol. Its IUPAC name is 2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)-2-oxoacetamide.

Molecular Properties

Compound Name2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)-2-oxoacetamide
PubChem CID22515404
Molecular FormulaC18H16FN3O2S
Molecular Weight357.41 g/mol
Exact Mass357.09
IUPAC Name2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)-2-oxoacetamide
SMILESCc1csc(NC(=O)C(=O)c2cc(C)n(-c3ccccc3F)c2C)n1
InChIInChI=1S/C18H16FN3O2S/c1-10-9-25-18(20-10)21-17(24)16(23)13-8-11(2)22(12(13)3)15-7-5-4-6-14(15)19/h4-9H,1-3H3,(H,20,21,24)
InChIKeyPQWQKROUCTZWQQ-UHFFFAOYSA-N
XLogP3.82
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.82
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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Related Compounds

2-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)-2-oxoacetamide
CID 22515454
(3R)-1-(2-fluorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 29134329
N-(2,5-difluorophenyl)-N'-(4-methyl-1,3-thiazol-2-yl)oxamide
CID 108519396
1-(2-fluorophenyl)-N-(3-hydroxy-2-pyridinyl)-2,5-dimethylpyrrole-3-carboxamide
CID 71936977
1-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 60524713
N'-methyl-N-(4-methyl-1,3-thiazol-2-yl)-N'-phenyloxamide
CID 108519268
N-(4-acetyl-1,3-thiazol-2-yl)-1-(2-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 134026336
2,5-dimethyl-1-(2-methylphenyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 55467738
1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 17444032
2-fluoro-N-[(2R)-3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 2679243
1-(2-fluorophenyl)-2,5-dimethyl-N-[4-[(S)-methylsulfinyl]phenyl]pyrrole-3-carboxamide
CID 100624803
(E)-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 6077165

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)-2-oxoacetamide?
The IUPAC name of 2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)-2-oxoacetamide (CID 22515404) is 2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)-2-oxoacetamide.
What is the SMILES notation for 2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)-2-oxoacetamide?
The canonical SMILES for 2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)-2-oxoacetamide is Cc1csc(NC(=O)C(=O)c2cc(C)n(-c3ccccc3F)c2C)n1.
What is the InChIKey of 2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)-2-oxoacetamide?
The InChIKey is PQWQKROUCTZWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O2S/c1-10-9-25-18(20-10)21-17(24)16(23)13-8-11(2)22(12(13)3)15-7-5-4-6-14(15)19/h4-9H,1-3H3,(H,20,21,24).
What are the key properties of 2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)-2-oxoacetamide?
2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)-2-oxoacetamide has a molecular weight of 357.41 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)-2-oxoacetamide is sourced from PubChem (CID 22515404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).