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

C21H28N6OS — CID 20656506

IUPACN-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-(dibutylamino)phenyl]acetamide
SMILESCCCCN(CCCC)c1ccc(/N=N/c2snc(C)c2C#N)c(NC(C)=O)c1
InChIInChI=1S/C21H28N6OS/c1-5-7-11-27(12-8-6-2)17-9-10-19(20(13-17)23-16(4)28)24-25-21-18(14-22)15(3)26-29-21/h9-10,13H,5-8,11-12H2,1-4H3,(H,23,28)/b25-24+
InChIKeyOBZBYOHUZUCRNG-OCOZRVBESA-N
MW412.56 g/mol
LogP6.10
Rot. Bonds10

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

N-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-(dibutylamino)phenyl]acetamide (PubChem CID 20656506) has the molecular formula C21H28N6OS and a molecular weight of 412.56 g/mol. Its IUPAC name is N-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-(dibutylamino)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-(dibutylamino)phenyl]acetamide
PubChem CID20656506
Molecular FormulaC21H28N6OS
Molecular Weight412.56 g/mol
Exact Mass412.20
IUPAC NameN-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-(dibutylamino)phenyl]acetamide
SMILESCCCCN(CCCC)c1ccc(/N=N/c2snc(C)c2C#N)c(NC(C)=O)c1
InChIInChI=1S/C21H28N6OS/c1-5-7-11-27(12-8-6-2)17-9-10-19(20(13-17)23-16(4)28)24-25-21-18(14-22)15(3)26-29-21/h9-10,13H,5-8,11-12H2,1-4H3,(H,23,28)/b25-24+
InChIKeyOBZBYOHUZUCRNG-OCOZRVBESA-N
XLogP6.10
TPSA93.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.56
LogP ≤ 56.10
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-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-(dibutylamino)phenyl]acetamide?
The IUPAC name of N-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-(dibutylamino)phenyl]acetamide (CID 20656506) is N-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-(dibutylamino)phenyl]acetamide.
What is the SMILES notation for N-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-(dibutylamino)phenyl]acetamide?
The canonical SMILES for N-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-(dibutylamino)phenyl]acetamide is CCCCN(CCCC)c1ccc(/N=N/c2snc(C)c2C#N)c(NC(C)=O)c1.
What is the InChIKey of N-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-(dibutylamino)phenyl]acetamide?
The InChIKey is OBZBYOHUZUCRNG-OCOZRVBESA-N. The full InChI is InChI=1S/C21H28N6OS/c1-5-7-11-27(12-8-6-2)17-9-10-19(20(13-17)23-16(4)28)24-25-21-18(14-22)15(3)26-29-21/h9-10,13H,5-8,11-12H2,1-4H3,(H,23,28)/b25-24+.
What are the key properties of N-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-(dibutylamino)phenyl]acetamide?
N-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-(dibutylamino)phenyl]acetamide has a molecular weight of 412.56 g/mol, XLogP of 6.10, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-(dibutylamino)phenyl]acetamide is sourced from PubChem (CID 20656506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).