N-benzyl-N-propan-2-yl-2,1,3-benzothiadiazole-5-carboxamide

C17H17N3OS — CID 2814456

IUPACN-benzyl-N-propan-2-yl-2,1,3-benzothiadiazole-5-carboxamide
SMILESCC(C)N(Cc1ccccc1)C(=O)c1ccc2nsnc2c1
InChIInChI=1S/C17H17N3OS/c1-12(2)20(11-13-6-4-3-5-7-13)17(21)14-8-9-15-16(10-14)19-22-18-15/h3-10,12H,11H2,1-2H3
InChIKeyZGLHPODXMONVOJ-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.74
Rot. Bonds4

About N-benzyl-N-propan-2-yl-2,1,3-benzothiadiazole-5-carboxamide

N-benzyl-N-propan-2-yl-2,1,3-benzothiadiazole-5-carboxamide (PubChem CID 2814456) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is N-benzyl-N-propan-2-yl-2,1,3-benzothiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-propan-2-yl-2,1,3-benzothiadiazole-5-carboxamide
PubChem CID2814456
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC NameN-benzyl-N-propan-2-yl-2,1,3-benzothiadiazole-5-carboxamide
SMILESCC(C)N(Cc1ccccc1)C(=O)c1ccc2nsnc2c1
InChIInChI=1S/C17H17N3OS/c1-12(2)20(11-13-6-4-3-5-7-13)17(21)14-8-9-15-16(10-14)19-22-18-15/h3-10,12H,11H2,1-2H3
InChIKeyZGLHPODXMONVOJ-UHFFFAOYSA-N
XLogP3.74
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Farampator
CID 4118151
N-(2,4-dimethylphenyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 24789803
1H-benzotriazol-1-yl[4-(dimethylamino)phenyl]methanone
CID 694547
Upb5G360MA
CID 25104045
N-phenyl-2,1,3-benzothiadiazole-5-carboxamide
CID 684852
N-[4-(dimethylamino)phenyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 753013
N-cyclohexyl-1-methyl-1H-1,2,3-benzotriazole-5-carboxamide
CID 900740
N-(tert-butyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 1241089
(1-Methylbenzotriazol-5-yl)-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 2950653
N-[(1S,2R)-2-phenylcyclopropyl]-2,1,3-benzoxadiazole-5-carboxamide
CID 51050039
N-(4-fluorophenyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 684863
1-Methyl-1H-benzotriazole-5-carboxylic acid allyl-phenyl-amide
CID 1088615

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-propan-2-yl-2,1,3-benzothiadiazole-5-carboxamide?
The IUPAC name of N-benzyl-N-propan-2-yl-2,1,3-benzothiadiazole-5-carboxamide (CID 2814456) is N-benzyl-N-propan-2-yl-2,1,3-benzothiadiazole-5-carboxamide.
What is the SMILES notation for N-benzyl-N-propan-2-yl-2,1,3-benzothiadiazole-5-carboxamide?
The canonical SMILES for N-benzyl-N-propan-2-yl-2,1,3-benzothiadiazole-5-carboxamide is CC(C)N(Cc1ccccc1)C(=O)c1ccc2nsnc2c1.
What is the InChIKey of N-benzyl-N-propan-2-yl-2,1,3-benzothiadiazole-5-carboxamide?
The InChIKey is ZGLHPODXMONVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-12(2)20(11-13-6-4-3-5-7-13)17(21)14-8-9-15-16(10-14)19-22-18-15/h3-10,12H,11H2,1-2H3.
What are the key properties of N-benzyl-N-propan-2-yl-2,1,3-benzothiadiazole-5-carboxamide?
N-benzyl-N-propan-2-yl-2,1,3-benzothiadiazole-5-carboxamide has a molecular weight of 311.41 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-propan-2-yl-2,1,3-benzothiadiazole-5-carboxamide is sourced from PubChem (CID 2814456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).