2-[[5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide

C23H22N4O3S — CID 2402326

IUPAC2-[[5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CSc2nnc(-c3cc(C)n(-c4ccccc4)c3C)o2)c1
InChIInChI=1S/C23H22N4O3S/c1-15-12-20(16(2)27(15)18-9-5-4-6-10-18)22-25-26-23(30-22)31-14-21(28)24-17-8-7-11-19(13-17)29-3/h4-13H,14H2,1-3H3,(H,24,28)
InChIKeyYMUQXVXRPYOASK-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.88
Rot. Bonds7

About 2-[[5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide

2-[[5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide (PubChem CID 2402326) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is 2-[[5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
PubChem CID2402326
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Name2-[[5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CSc2nnc(-c3cc(C)n(-c4ccccc4)c3C)o2)c1
InChIInChI=1S/C23H22N4O3S/c1-15-12-20(16(2)27(15)18-9-5-4-6-10-18)22-25-26-23(30-22)31-14-21(28)24-17-8-7-11-19(13-17)29-3/h4-13H,14H2,1-3H3,(H,24,28)
InChIKeyYMUQXVXRPYOASK-UHFFFAOYSA-N
XLogP4.88
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxyphenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 7559267
2-[[5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2368087
N-(2,3-dimethylphenyl)-2-[[5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2404532
N-(4-methoxyphenyl)-2-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide
CID 758304
N-(3-methoxyphenyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 2742287
5-tert-butyl-N-(3-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carboxamide
CID 2742298
2-[2,5-Dimethyl-3-(5-methyl-1,3,4-oxadiazol-2-YL)-1H-pyrrol-1-YL]-N-[(4-methoxyphenyl)methyl]acetamide
CID 53155224
N-(2,5-dimethoxyphenyl)-2-[2,5-dimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrol-1-yl]acetamide
CID 53155231
2-[3-(5-Ethyl-1,3,4-oxadiazol-2-YL)-2,5-dimethyl-1H-pyrrol-1-YL]-N-[(4-methoxyphenyl)methyl]acetamide
CID 53155251
N-(4-methoxyphenyl)-3-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 76326108
1-[1-[4-(Difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 2468442
1-[1-(4-Fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 3995034

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[[5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide (CID 2402326) is 2-[[5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)CSc2nnc(-c3cc(C)n(-c4ccccc4)c3C)o2)c1.
What is the InChIKey of 2-[[5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
The InChIKey is YMUQXVXRPYOASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-15-12-20(16(2)27(15)18-9-5-4-6-10-18)22-25-26-23(30-22)31-14-21(28)24-17-8-7-11-19(13-17)29-3/h4-13H,14H2,1-3H3,(H,24,28).
What are the key properties of 2-[[5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
2-[[5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 434.52 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 2402326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).