5-bromo-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]furan-2-carboxamide

C15H12BrN3O3S — CID 43973973

IUPAC5-bromo-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]furan-2-carboxamide
SMILESCSc1ccc(Cc2nnc(NC(=O)c3ccc(Br)o3)o2)cc1
InChIInChI=1S/C15H12BrN3O3S/c1-23-10-4-2-9(3-5-10)8-13-18-19-15(22-13)17-14(20)11-6-7-12(16)21-11/h2-7H,8H2,1H3,(H,17,19,20)
InChIKeyKKAXGHVNGAGCSX-UHFFFAOYSA-N
MW394.25 g/mol
LogP3.99
Rot. Bonds5

About 5-bromo-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]furan-2-carboxamide

5-bromo-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]furan-2-carboxamide (PubChem CID 43973973) has the molecular formula C15H12BrN3O3S and a molecular weight of 394.25 g/mol. Its IUPAC name is 5-bromo-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]furan-2-carboxamide
PubChem CID43973973
Molecular FormulaC15H12BrN3O3S
Molecular Weight394.25 g/mol
Exact Mass392.98
IUPAC Name5-bromo-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]furan-2-carboxamide
SMILESCSc1ccc(Cc2nnc(NC(=O)c3ccc(Br)o3)o2)cc1
InChIInChI=1S/C15H12BrN3O3S/c1-23-10-4-2-9(3-5-10)8-13-18-19-15(22-13)17-14(20)11-6-7-12(16)21-11/h2-7H,8H2,1H3,(H,17,19,20)
InChIKeyKKAXGHVNGAGCSX-UHFFFAOYSA-N
XLogP3.99
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.25
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]furan-2-carboxamide (CID 43973973) is 5-bromo-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]furan-2-carboxamide is CSc1ccc(Cc2nnc(NC(=O)c3ccc(Br)o3)o2)cc1.
What is the InChIKey of 5-bromo-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]furan-2-carboxamide?
The InChIKey is KKAXGHVNGAGCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O3S/c1-23-10-4-2-9(3-5-10)8-13-18-19-15(22-13)17-14(20)11-6-7-12(16)21-11/h2-7H,8H2,1H3,(H,17,19,20).
What are the key properties of 5-bromo-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]furan-2-carboxamide?
5-bromo-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]furan-2-carboxamide has a molecular weight of 394.25 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]furan-2-carboxamide is sourced from PubChem (CID 43973973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).