5-chloro-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide

C13H14ClN3O3S — CID 80617794

IUPAC5-chloro-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1cccc(CN(C)C(=O)c2nnc(Cl)s2)c1OC
InChIInChI=1S/C13H14ClN3O3S/c1-17(12(18)11-15-16-13(14)21-11)7-8-5-4-6-9(19-2)10(8)20-3/h4-6H,7H2,1-3H3
InChIKeyJDOZFIBHBPNWHG-UHFFFAOYSA-N
MW327.79 g/mol
LogP2.48
Rot. Bonds5

About 5-chloro-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide

5-chloro-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80617794) has the molecular formula C13H14ClN3O3S and a molecular weight of 327.79 g/mol. Its IUPAC name is 5-chloro-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID80617794
Molecular FormulaC13H14ClN3O3S
Molecular Weight327.79 g/mol
Exact Mass327.04
IUPAC Name5-chloro-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1cccc(CN(C)C(=O)c2nnc(Cl)s2)c1OC
InChIInChI=1S/C13H14ClN3O3S/c1-17(12(18)11-15-16-13(14)21-11)7-8-5-4-6-9(19-2)10(8)20-3/h4-6H,7H2,1-3H3
InChIKeyJDOZFIBHBPNWHG-UHFFFAOYSA-N
XLogP2.48
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.79
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-N-[(2,3-dichlorophenyl)methyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide
CID 80625917
2-chloro-N-[(2,3-dimethoxyphenyl)methyl]-N-methylfuran-3-carboxamide
CID 106685743
2,5-dichloro-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbenzamide
CID 18112013
5-acetyl-N-[(2,3-dimethoxyphenyl)methyl]-N-methylthiophene-2-carboxamide
CID 18112110
3-chloro-N-[(2,3-dimethoxyphenyl)methyl]-4,5-dimethoxy-N-methylbenzamide
CID 18111968
N-[(2,3-dimethoxyphenyl)methyl]-3-methoxy-N-methylpyridine-2-carboxamide
CID 171676146
3-bromo-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbenzamide
CID 7718898
N-[(2,3-dimethoxyphenyl)methyl]-N,3,5-trimethylbenzamide
CID 7936275
N-[(2,3-dimethoxyphenyl)methyl]-N,2,4,5-tetramethylfuran-3-carboxamide
CID 47012981
2-bromo-N-[(2,3-dimethoxyphenyl)methyl]-5-fluoro-N-methylbenzamide
CID 18112106
2-bromo-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbutanamide
CID 62856311
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-2-methylsulfanylpyridine-3-carboxamide
CID 2525601

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-chloro-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide (CID 80617794) is 5-chloro-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide is COc1cccc(CN(C)C(=O)c2nnc(Cl)s2)c1OC.
What is the InChIKey of 5-chloro-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is JDOZFIBHBPNWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3S/c1-17(12(18)11-15-16-13(14)21-11)7-8-5-4-6-9(19-2)10(8)20-3/h4-6H,7H2,1-3H3.
What are the key properties of 5-chloro-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide?
5-chloro-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 327.79 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80617794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).