N-(3-methylcinnolin-5-yl)-2,1,3-benzothiadiazole-4-carboxamide

C16H11N5OS — CID 42545433

IUPACN-(3-methylcinnolin-5-yl)-2,1,3-benzothiadiazole-4-carboxamide
SMILESCc1cc2c(NC(=O)c3cccc4nsnc34)cccc2nn1
InChIInChI=1S/C16H11N5OS/c1-9-8-11-12(5-3-6-13(11)19-18-9)17-16(22)10-4-2-7-14-15(10)21-23-20-14/h2-8H,1H3,(H,17,22)
InChIKeyVKIMIOZIQHJDDF-UHFFFAOYSA-N
MW321.37 g/mol
LogP3.20
Rot. Bonds2

About N-(3-methylcinnolin-5-yl)-2,1,3-benzothiadiazole-4-carboxamide

N-(3-methylcinnolin-5-yl)-2,1,3-benzothiadiazole-4-carboxamide (PubChem CID 42545433) has the molecular formula C16H11N5OS and a molecular weight of 321.37 g/mol. Its IUPAC name is N-(3-methylcinnolin-5-yl)-2,1,3-benzothiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-methylcinnolin-5-yl)-2,1,3-benzothiadiazole-4-carboxamide
PubChem CID42545433
Molecular FormulaC16H11N5OS
Molecular Weight321.37 g/mol
Exact Mass321.07
IUPAC NameN-(3-methylcinnolin-5-yl)-2,1,3-benzothiadiazole-4-carboxamide
SMILESCc1cc2c(NC(=O)c3cccc4nsnc34)cccc2nn1
InChIInChI=1S/C16H11N5OS/c1-9-8-11-12(5-3-6-13(11)19-18-9)17-16(22)10-4-2-7-14-15(10)21-23-20-14/h2-8H,1H3,(H,17,22)
InChIKeyVKIMIOZIQHJDDF-UHFFFAOYSA-N
XLogP3.20
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylcinnolin-5-yl)-2,1,3-benzothiadiazole-4-carboxamide?
The IUPAC name of N-(3-methylcinnolin-5-yl)-2,1,3-benzothiadiazole-4-carboxamide (CID 42545433) is N-(3-methylcinnolin-5-yl)-2,1,3-benzothiadiazole-4-carboxamide.
What is the SMILES notation for N-(3-methylcinnolin-5-yl)-2,1,3-benzothiadiazole-4-carboxamide?
The canonical SMILES for N-(3-methylcinnolin-5-yl)-2,1,3-benzothiadiazole-4-carboxamide is Cc1cc2c(NC(=O)c3cccc4nsnc34)cccc2nn1.
What is the InChIKey of N-(3-methylcinnolin-5-yl)-2,1,3-benzothiadiazole-4-carboxamide?
The InChIKey is VKIMIOZIQHJDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5OS/c1-9-8-11-12(5-3-6-13(11)19-18-9)17-16(22)10-4-2-7-14-15(10)21-23-20-14/h2-8H,1H3,(H,17,22).
What are the key properties of N-(3-methylcinnolin-5-yl)-2,1,3-benzothiadiazole-4-carboxamide?
N-(3-methylcinnolin-5-yl)-2,1,3-benzothiadiazole-4-carboxamide has a molecular weight of 321.37 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylcinnolin-5-yl)-2,1,3-benzothiadiazole-4-carboxamide is sourced from PubChem (CID 42545433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).