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

C22H22N6OS — CID 14177778

IUPACN-[5-[benzyl(ethyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide
SMILESCCN(Cc1ccccc1)c1ccc(/N=N/c2snc(C)c2C#N)c(NC(C)=O)c1
InChIInChI=1S/C22H22N6OS/c1-4-28(14-17-8-6-5-7-9-17)18-10-11-20(21(12-18)24-16(3)29)25-26-22-19(13-23)15(2)27-30-22/h5-12H,4,14H2,1-3H3,(H,24,29)/b26-25+
InChIKeyBDOXMLIYZJCEFK-OCEACIFDSA-N
MW418.53 g/mol
LogP5.72
Rot. Bonds7

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

N-[5-[benzyl(ethyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide (PubChem CID 14177778) has the molecular formula C22H22N6OS and a molecular weight of 418.53 g/mol. Its IUPAC name is N-[5-[benzyl(ethyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[5-[benzyl(ethyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide
PubChem CID14177778
Molecular FormulaC22H22N6OS
Molecular Weight418.53 g/mol
Exact Mass418.16
IUPAC NameN-[5-[benzyl(ethyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide
SMILESCCN(Cc1ccccc1)c1ccc(/N=N/c2snc(C)c2C#N)c(NC(C)=O)c1
InChIInChI=1S/C22H22N6OS/c1-4-28(14-17-8-6-5-7-9-17)18-10-11-20(21(12-18)24-16(3)29)25-26-22-19(13-23)15(2)27-30-22/h5-12H,4,14H2,1-3H3,(H,24,29)/b26-25+
InChIKeyBDOXMLIYZJCEFK-OCEACIFDSA-N
XLogP5.72
TPSA93.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.53
LogP ≤ 55.72
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(ethyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide?
The IUPAC name of N-[5-[benzyl(ethyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide (CID 14177778) is N-[5-[benzyl(ethyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide.
What is the SMILES notation for N-[5-[benzyl(ethyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide?
The canonical SMILES for N-[5-[benzyl(ethyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide is CCN(Cc1ccccc1)c1ccc(/N=N/c2snc(C)c2C#N)c(NC(C)=O)c1.
What is the InChIKey of N-[5-[benzyl(ethyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide?
The InChIKey is BDOXMLIYZJCEFK-OCEACIFDSA-N. The full InChI is InChI=1S/C22H22N6OS/c1-4-28(14-17-8-6-5-7-9-17)18-10-11-20(21(12-18)24-16(3)29)25-26-22-19(13-23)15(2)27-30-22/h5-12H,4,14H2,1-3H3,(H,24,29)/b26-25+.
What are the key properties of N-[5-[benzyl(ethyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide?
N-[5-[benzyl(ethyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide has a molecular weight of 418.53 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[benzyl(ethyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide is sourced from PubChem (CID 14177778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).