5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide

C15H16BrN5O2S2 — CID 4771336

IUPAC5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide
SMILESCCSc1nnc(NC(=O)c2ccc(Cn3nc(C)c(Br)c3C)o2)s1
InChIInChI=1S/C15H16BrN5O2S2/c1-4-24-15-19-18-14(25-15)17-13(22)11-6-5-10(23-11)7-21-9(3)12(16)8(2)20-21/h5-6H,4,7H2,1-3H3,(H,17,18,22)
InChIKeyCACCHXWXOSIDJS-UHFFFAOYSA-N
MW442.36 g/mol
LogP4.12
Rot. Bonds6

About 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide

5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide (PubChem CID 4771336) has the molecular formula C15H16BrN5O2S2 and a molecular weight of 442.36 g/mol. Its IUPAC name is 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide
PubChem CID4771336
Molecular FormulaC15H16BrN5O2S2
Molecular Weight442.36 g/mol
Exact Mass440.99
IUPAC Name5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide
SMILESCCSc1nnc(NC(=O)c2ccc(Cn3nc(C)c(Br)c3C)o2)s1
InChIInChI=1S/C15H16BrN5O2S2/c1-4-24-15-19-18-14(25-15)17-13(22)11-6-5-10(23-11)7-21-9(3)12(16)8(2)20-21/h5-6H,4,7H2,1-3H3,(H,17,18,22)
InChIKeyCACCHXWXOSIDJS-UHFFFAOYSA-N
XLogP4.12
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.36
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide?
The IUPAC name of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide (CID 4771336) is 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide.
What is the SMILES notation for 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide?
The canonical SMILES for 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide is CCSc1nnc(NC(=O)c2ccc(Cn3nc(C)c(Br)c3C)o2)s1.
What is the InChIKey of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide?
The InChIKey is CACCHXWXOSIDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN5O2S2/c1-4-24-15-19-18-14(25-15)17-13(22)11-6-5-10(23-11)7-21-9(3)12(16)8(2)20-21/h5-6H,4,7H2,1-3H3,(H,17,18,22).
What are the key properties of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide?
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide has a molecular weight of 442.36 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide is sourced from PubChem (CID 4771336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).