N-[4-(dimethylamino)phenyl]-2,1,3-benzothiadiazole-5-carboxamide

C15H14N4OS — CID 753013

IUPACN-[4-(dimethylamino)phenyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESCN(C)c1ccc(NC(=O)c2ccc3nsnc3c2)cc1
InChIInChI=1S/C15H14N4OS/c1-19(2)12-6-4-11(5-7-12)16-15(20)10-3-8-13-14(9-10)18-21-17-13/h3-9H,1-2H3,(H,16,20)
InChIKeyXHSIRQFMYOONNK-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.01
Rot. Bonds3

About N-[4-(dimethylamino)phenyl]-2,1,3-benzothiadiazole-5-carboxamide

N-[4-(dimethylamino)phenyl]-2,1,3-benzothiadiazole-5-carboxamide (PubChem CID 753013) has the molecular formula C15H14N4OS and a molecular weight of 298.37 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-2,1,3-benzothiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)phenyl]-2,1,3-benzothiadiazole-5-carboxamide
PubChem CID753013
Molecular FormulaC15H14N4OS
Molecular Weight298.37 g/mol
Exact Mass298.09
IUPAC NameN-[4-(dimethylamino)phenyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESCN(C)c1ccc(NC(=O)c2ccc3nsnc3c2)cc1
InChIInChI=1S/C15H14N4OS/c1-19(2)12-6-4-11(5-7-12)16-15(20)10-3-8-13-14(9-10)18-21-17-13/h3-9H,1-2H3,(H,16,20)
InChIKeyXHSIRQFMYOONNK-UHFFFAOYSA-N
XLogP3.01
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)phenyl]-2,1,3-benzothiadiazole-5-carboxamide?
The IUPAC name of N-[4-(dimethylamino)phenyl]-2,1,3-benzothiadiazole-5-carboxamide (CID 753013) is N-[4-(dimethylamino)phenyl]-2,1,3-benzothiadiazole-5-carboxamide.
What is the SMILES notation for N-[4-(dimethylamino)phenyl]-2,1,3-benzothiadiazole-5-carboxamide?
The canonical SMILES for N-[4-(dimethylamino)phenyl]-2,1,3-benzothiadiazole-5-carboxamide is CN(C)c1ccc(NC(=O)c2ccc3nsnc3c2)cc1.
What is the InChIKey of N-[4-(dimethylamino)phenyl]-2,1,3-benzothiadiazole-5-carboxamide?
The InChIKey is XHSIRQFMYOONNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4OS/c1-19(2)12-6-4-11(5-7-12)16-15(20)10-3-8-13-14(9-10)18-21-17-13/h3-9H,1-2H3,(H,16,20).
What are the key properties of N-[4-(dimethylamino)phenyl]-2,1,3-benzothiadiazole-5-carboxamide?
N-[4-(dimethylamino)phenyl]-2,1,3-benzothiadiazole-5-carboxamide has a molecular weight of 298.37 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)phenyl]-2,1,3-benzothiadiazole-5-carboxamide is sourced from PubChem (CID 753013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).