pentakis(N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]-2-phenylacetamide);N,N-dimethylformamide

C93H92N16O16S5 — CID 175653182

IUPACpentakis(N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]-2-phenylacetamide);N,N-dimethylformamide
SMILESCN(C)C=O.COc1ccc(-c2nsc(NC(=O)Cc3ccccc3)n2)cc1OC.COc1ccc(-c2nsc(NC(=O)Cc3ccccc3)n2)cc1OC.COc1ccc(-c2nsc(NC(=O)Cc3ccccc3)n2)cc1OC.COc1ccc(-c2nsc(NC(=O)Cc3ccccc3)n2)cc1OC.COc1ccc(-c2nsc(NC(=O)Cc3ccccc3)n2)cc1OC
InChIInChI=1S/5C18H17N3O3S.C3H7NO/c5*1-23-14-9-8-13(11-15(14)24-2)17-20-18(25-21-17)19-16(22)10-12-6-4-3-5-7-12;1-4(2)3-5/h5*3-9,11H,10H2,1-2H3,(H,19,20,21,22);3H,1-2H3
InChIKeyCDEFEVBFEYWWBJ-UHFFFAOYSA-N
MW1850.19 g/mol
LogP16.72
Rot. Bonds31

About pentakis(N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]-2-phenylacetamide);N,N-dimethylformamide

pentakis(N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]-2-phenylacetamide);N,N-dimethylformamide (PubChem CID 175653182) has the molecular formula C93H92N16O16S5 and a molecular weight of 1850.19 g/mol. Its IUPAC name is pentakis(N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]-2-phenylacetamide);N,N-dimethylformamide.

Molecular Properties

Compound Namepentakis(N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]-2-phenylacetamide);N,N-dimethylformamide
PubChem CID175653182
Molecular FormulaC93H92N16O16S5
Molecular Weight1850.19 g/mol
Exact Mass1848.55
IUPAC Namepentakis(N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]-2-phenylacetamide);N,N-dimethylformamide
SMILESCN(C)C=O.COc1ccc(-c2nsc(NC(=O)Cc3ccccc3)n2)cc1OC.COc1ccc(-c2nsc(NC(=O)Cc3ccccc3)n2)cc1OC.COc1ccc(-c2nsc(NC(=O)Cc3ccccc3)n2)cc1OC.COc1ccc(-c2nsc(NC(=O)Cc3ccccc3)n2)cc1OC.COc1ccc(-c2nsc(NC(=O)Cc3ccccc3)n2)cc1OC
InChIInChI=1S/5C18H17N3O3S.C3H7NO/c5*1-23-14-9-8-13(11-15(14)24-2)17-20-18(25-21-17)19-16(22)10-12-6-4-3-5-7-12;1-4(2)3-5/h5*3-9,11H,10H2,1-2H3,(H,19,20,21,22);3H,1-2H3
InChIKeyCDEFEVBFEYWWBJ-UHFFFAOYSA-N
XLogP16.72
TPSA387.01 Ų
H-Bond Donors5
H-Bond Acceptors31
Rotatable Bonds31
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001850.19
LogP ≤ 516.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]-2-(4-methoxyphenyl)acetamide
CID 17013953
N-[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-thiadiazol-5-yl]-2-(2-methoxyphenoxy)acetamide
CID 35345260
N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]-2-methylpropanamide
CID 17013841
N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]-2-methoxybenzamide
CID 17012358
N-[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-thiadiazol-5-yl]-2-phenoxyacetamide
CID 35572487
N-[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-thiadiazol-5-yl]benzamide
CID 35345269
N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]-2-(3-methylphenoxy)acetamide
CID 17013950
(2S)-N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]-2-(2-methoxyphenoxy)propanamide
CID 35180744
N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]-4-methylbenzamide
CID 17012143
4-bromo-N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]benzamide
CID 17013946
2-(4-chlorophenyl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide
CID 17013300
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(2-methoxyphenyl)acetamide
CID 42994615

Frequently Asked Questions

What is the IUPAC name of pentakis(N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]-2-phenylacetamide);N,N-dimethylformamide?
The IUPAC name of pentakis(N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]-2-phenylacetamide);N,N-dimethylformamide (CID 175653182) is pentakis(N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]-2-phenylacetamide);N,N-dimethylformamide.
What is the SMILES notation for pentakis(N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]-2-phenylacetamide);N,N-dimethylformamide?
The canonical SMILES for pentakis(N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]-2-phenylacetamide);N,N-dimethylformamide is CN(C)C=O.COc1ccc(-c2nsc(NC(=O)Cc3ccccc3)n2)cc1OC.COc1ccc(-c2nsc(NC(=O)Cc3ccccc3)n2)cc1OC.COc1ccc(-c2nsc(NC(=O)Cc3ccccc3)n2)cc1OC.COc1ccc(-c2nsc(NC(=O)Cc3ccccc3)n2)cc1OC.COc1ccc(-c2nsc(NC(=O)Cc3ccccc3)n2)cc1OC.
What is the InChIKey of pentakis(N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]-2-phenylacetamide);N,N-dimethylformamide?
The InChIKey is CDEFEVBFEYWWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/5C18H17N3O3S.C3H7NO/c5*1-23-14-9-8-13(11-15(14)24-2)17-20-18(25-21-17)19-16(22)10-12-6-4-3-5-7-12;1-4(2)3-5/h5*3-9,11H,10H2,1-2H3,(H,19,20,21,22);3H,1-2H3.
What are the key properties of pentakis(N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]-2-phenylacetamide);N,N-dimethylformamide?
pentakis(N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]-2-phenylacetamide);N,N-dimethylformamide has a molecular weight of 1850.19 g/mol, XLogP of 16.72, 31 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]-2-phenylacetamide);N,N-dimethylformamide is sourced from PubChem (CID 175653182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).