N-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-4-methylthiadiazole-5-carboxamide

C17H12BrN3O3S — CID 54596541

IUPACN-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)Nc1ccc(-c2cc3c(cc2Br)OCO3)cc1
InChIInChI=1S/C17H12BrN3O3S/c1-9-16(25-21-20-9)17(22)19-11-4-2-10(3-5-11)12-6-14-15(7-13(12)18)24-8-23-14/h2-7H,8H2,1H3,(H,19,22)
InChIKeyUNEFQAAXNYSLHQ-UHFFFAOYSA-N
MW418.27 g/mol
LogP4.26
Rot. Bonds3

About N-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-4-methylthiadiazole-5-carboxamide

N-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-4-methylthiadiazole-5-carboxamide (PubChem CID 54596541) has the molecular formula C17H12BrN3O3S and a molecular weight of 418.27 g/mol. Its IUPAC name is N-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-4-methylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-4-methylthiadiazole-5-carboxamide
PubChem CID54596541
Molecular FormulaC17H12BrN3O3S
Molecular Weight418.27 g/mol
Exact Mass416.98
IUPAC NameN-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)Nc1ccc(-c2cc3c(cc2Br)OCO3)cc1
InChIInChI=1S/C17H12BrN3O3S/c1-9-16(25-21-20-9)17(22)19-11-4-2-10(3-5-11)12-6-14-15(7-13(12)18)24-8-23-14/h2-7H,8H2,1H3,(H,19,22)
InChIKeyUNEFQAAXNYSLHQ-UHFFFAOYSA-N
XLogP4.26
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.27
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-4-methylthiadiazole-5-carboxamide?
The IUPAC name of N-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-4-methylthiadiazole-5-carboxamide (CID 54596541) is N-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-4-methylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-4-methylthiadiazole-5-carboxamide?
The canonical SMILES for N-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-4-methylthiadiazole-5-carboxamide is Cc1nnsc1C(=O)Nc1ccc(-c2cc3c(cc2Br)OCO3)cc1.
What is the InChIKey of N-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-4-methylthiadiazole-5-carboxamide?
The InChIKey is UNEFQAAXNYSLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN3O3S/c1-9-16(25-21-20-9)17(22)19-11-4-2-10(3-5-11)12-6-14-15(7-13(12)18)24-8-23-14/h2-7H,8H2,1H3,(H,19,22).
What are the key properties of N-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-4-methylthiadiazole-5-carboxamide?
N-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-4-methylthiadiazole-5-carboxamide has a molecular weight of 418.27 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-4-methylthiadiazole-5-carboxamide is sourced from PubChem (CID 54596541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).