N-[1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-1,2,3-benzothiadiazole-7-carboxamide

C22H22N4OS — CID 91251521

IUPACN-[1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-1,2,3-benzothiadiazole-7-carboxamide
SMILESCc1cc(C)cc(C(C#N)=C(NC(=O)c2cccc3nnsc23)C(C)(C)C)c1
InChIInChI=1S/C22H22N4OS/c1-13-9-14(2)11-15(10-13)17(12-23)20(22(3,4)5)24-21(27)16-7-6-8-18-19(16)28-26-25-18/h6-11H,1-5H3,(H,24,27)
InChIKeyAQKCOHAYDUPTMW-UHFFFAOYSA-N
MW390.51 g/mol
LogP5.02
Rot. Bonds3

About N-[1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-1,2,3-benzothiadiazole-7-carboxamide

N-[1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-1,2,3-benzothiadiazole-7-carboxamide (PubChem CID 91251521) has the molecular formula C22H22N4OS and a molecular weight of 390.51 g/mol. Its IUPAC name is N-[1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-1,2,3-benzothiadiazole-7-carboxamide.

Molecular Properties

Compound NameN-[1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-1,2,3-benzothiadiazole-7-carboxamide
PubChem CID91251521
Molecular FormulaC22H22N4OS
Molecular Weight390.51 g/mol
Exact Mass390.15
IUPAC NameN-[1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-1,2,3-benzothiadiazole-7-carboxamide
SMILESCc1cc(C)cc(C(C#N)=C(NC(=O)c2cccc3nnsc23)C(C)(C)C)c1
InChIInChI=1S/C22H22N4OS/c1-13-9-14(2)11-15(10-13)17(12-23)20(22(3,4)5)24-21(27)16-7-6-8-18-19(16)28-26-25-18/h6-11H,1-5H3,(H,24,27)
InChIKeyAQKCOHAYDUPTMW-UHFFFAOYSA-N
XLogP5.02
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.51
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-1,2,3-benzothiadiazole-7-carboxamide?
The IUPAC name of N-[1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-1,2,3-benzothiadiazole-7-carboxamide (CID 91251521) is N-[1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-1,2,3-benzothiadiazole-7-carboxamide.
What is the SMILES notation for N-[1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-1,2,3-benzothiadiazole-7-carboxamide?
The canonical SMILES for N-[1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-1,2,3-benzothiadiazole-7-carboxamide is Cc1cc(C)cc(C(C#N)=C(NC(=O)c2cccc3nnsc23)C(C)(C)C)c1.
What is the InChIKey of N-[1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-1,2,3-benzothiadiazole-7-carboxamide?
The InChIKey is AQKCOHAYDUPTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS/c1-13-9-14(2)11-15(10-13)17(12-23)20(22(3,4)5)24-21(27)16-7-6-8-18-19(16)28-26-25-18/h6-11H,1-5H3,(H,24,27).
What are the key properties of N-[1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-1,2,3-benzothiadiazole-7-carboxamide?
N-[1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-1,2,3-benzothiadiazole-7-carboxamide has a molecular weight of 390.51 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-1,2,3-benzothiadiazole-7-carboxamide is sourced from PubChem (CID 91251521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).