2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2-oxoacetamide

C20H22N4O3S — CID 22515510

IUPAC2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2-oxoacetamide
SMILESCCOCCc1nnc(NC(=O)C(=O)c2cc(C)n(-c3ccccc3)c2C)s1
InChIInChI=1S/C20H22N4O3S/c1-4-27-11-10-17-22-23-20(28-17)21-19(26)18(25)16-12-13(2)24(14(16)3)15-8-6-5-7-9-15/h5-9,12H,4,10-11H2,1-3H3,(H,21,23,26)
InChIKeyQNWLSBYFVXOQID-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.35
Rot. Bonds8

About 2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2-oxoacetamide

2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2-oxoacetamide (PubChem CID 22515510) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2-oxoacetamide.

Molecular Properties

Compound Name2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2-oxoacetamide
PubChem CID22515510
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2-oxoacetamide
SMILESCCOCCc1nnc(NC(=O)C(=O)c2cc(C)n(-c3ccccc3)c2C)s1
InChIInChI=1S/C20H22N4O3S/c1-4-27-11-10-17-22-23-20(28-17)21-19(26)18(25)16-12-13(2)24(14(16)3)15-8-6-5-7-9-15/h5-9,12H,4,10-11H2,1-3H3,(H,21,23,26)
InChIKeyQNWLSBYFVXOQID-UHFFFAOYSA-N
XLogP3.35
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2-oxoacetamide?
The IUPAC name of 2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2-oxoacetamide (CID 22515510) is 2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2-oxoacetamide.
What is the SMILES notation for 2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2-oxoacetamide?
The canonical SMILES for 2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2-oxoacetamide is CCOCCc1nnc(NC(=O)C(=O)c2cc(C)n(-c3ccccc3)c2C)s1.
What is the InChIKey of 2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2-oxoacetamide?
The InChIKey is QNWLSBYFVXOQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-4-27-11-10-17-22-23-20(28-17)21-19(26)18(25)16-12-13(2)24(14(16)3)15-8-6-5-7-9-15/h5-9,12H,4,10-11H2,1-3H3,(H,21,23,26).
What are the key properties of 2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2-oxoacetamide?
2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2-oxoacetamide has a molecular weight of 398.49 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2-oxoacetamide is sourced from PubChem (CID 22515510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).