N-[5-[benzyl(methyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide

C21H20N6OS — CID 89099980

IUPACN-[5-[benzyl(methyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide
SMILESCC(=O)Nc1cc(N(C)Cc2ccccc2)ccc1/N=N/c1snc(C)c1C#N
InChIInChI=1S/C21H20N6OS/c1-14-18(12-22)21(29-26-14)25-24-19-10-9-17(11-20(19)23-15(2)28)27(3)13-16-7-5-4-6-8-16/h4-11H,13H2,1-3H3,(H,23,28)/b25-24+
InChIKeyVGHREJPHXVHGSE-OCOZRVBESA-N
MW404.50 g/mol
LogP5.33
Rot. Bonds6

About N-[5-[benzyl(methyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide

N-[5-[benzyl(methyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide (PubChem CID 89099980) has the molecular formula C21H20N6OS and a molecular weight of 404.50 g/mol. Its IUPAC name is N-[5-[benzyl(methyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[5-[benzyl(methyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide
PubChem CID89099980
Molecular FormulaC21H20N6OS
Molecular Weight404.50 g/mol
Exact Mass404.14
IUPAC NameN-[5-[benzyl(methyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide
SMILESCC(=O)Nc1cc(N(C)Cc2ccccc2)ccc1/N=N/c1snc(C)c1C#N
InChIInChI=1S/C21H20N6OS/c1-14-18(12-22)21(29-26-14)25-24-19-10-9-17(11-20(19)23-15(2)28)27(3)13-16-7-5-4-6-8-16/h4-11H,13H2,1-3H3,(H,23,28)/b25-24+
InChIKeyVGHREJPHXVHGSE-OCOZRVBESA-N
XLogP5.33
TPSA93.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.50
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[benzyl(methyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide?
The IUPAC name of N-[5-[benzyl(methyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide (CID 89099980) is N-[5-[benzyl(methyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide.
What is the SMILES notation for N-[5-[benzyl(methyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide?
The canonical SMILES for N-[5-[benzyl(methyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide is CC(=O)Nc1cc(N(C)Cc2ccccc2)ccc1/N=N/c1snc(C)c1C#N.
What is the InChIKey of N-[5-[benzyl(methyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide?
The InChIKey is VGHREJPHXVHGSE-OCOZRVBESA-N. The full InChI is InChI=1S/C21H20N6OS/c1-14-18(12-22)21(29-26-14)25-24-19-10-9-17(11-20(19)23-15(2)28)27(3)13-16-7-5-4-6-8-16/h4-11H,13H2,1-3H3,(H,23,28)/b25-24+.
What are the key properties of N-[5-[benzyl(methyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide?
N-[5-[benzyl(methyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide has a molecular weight of 404.50 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[benzyl(methyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide is sourced from PubChem (CID 89099980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).