N-[5-[butan-2-yl(butyl)amino]-2-[[4-cyano-3-(2-methoxyethyl)-1,2-thiazol-5-yl]diazenyl]phenyl]acetamide

C23H32N6O2S — CID 19044085

IUPACN-[5-[butan-2-yl(butyl)amino]-2-[[4-cyano-3-(2-methoxyethyl)-1,2-thiazol-5-yl]diazenyl]phenyl]acetamide
SMILESCCCCN(c1ccc(/N=N/c2snc(CCOC)c2C#N)c(NC(C)=O)c1)C(C)CC
InChIInChI=1S/C23H32N6O2S/c1-6-8-12-29(16(3)7-2)18-9-10-21(22(14-18)25-17(4)30)26-27-23-19(15-24)20(28-32-23)11-13-31-5/h9-10,14,16H,6-8,11-13H2,1-5H3,(H,25,30)/b27-26+
InChIKeyFYMBLSLINSBFBL-CYYJNZCTSA-N
MW456.62 g/mol
LogP5.98
Rot. Bonds12

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

N-[5-[butan-2-yl(butyl)amino]-2-[[4-cyano-3-(2-methoxyethyl)-1,2-thiazol-5-yl]diazenyl]phenyl]acetamide (PubChem CID 19044085) has the molecular formula C23H32N6O2S and a molecular weight of 456.62 g/mol. Its IUPAC name is N-[5-[butan-2-yl(butyl)amino]-2-[[4-cyano-3-(2-methoxyethyl)-1,2-thiazol-5-yl]diazenyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[5-[butan-2-yl(butyl)amino]-2-[[4-cyano-3-(2-methoxyethyl)-1,2-thiazol-5-yl]diazenyl]phenyl]acetamide
PubChem CID19044085
Molecular FormulaC23H32N6O2S
Molecular Weight456.62 g/mol
Exact Mass456.23
IUPAC NameN-[5-[butan-2-yl(butyl)amino]-2-[[4-cyano-3-(2-methoxyethyl)-1,2-thiazol-5-yl]diazenyl]phenyl]acetamide
SMILESCCCCN(c1ccc(/N=N/c2snc(CCOC)c2C#N)c(NC(C)=O)c1)C(C)CC
InChIInChI=1S/C23H32N6O2S/c1-6-8-12-29(16(3)7-2)18-9-10-21(22(14-18)25-17(4)30)26-27-23-19(15-24)20(28-32-23)11-13-31-5/h9-10,14,16H,6-8,11-13H2,1-5H3,(H,25,30)/b27-26+
InChIKeyFYMBLSLINSBFBL-CYYJNZCTSA-N
XLogP5.98
TPSA102.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.62
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[butan-2-yl(butyl)amino]-2-[[4-cyano-3-(2-methoxyethyl)-1,2-thiazol-5-yl]diazenyl]phenyl]acetamide?
The IUPAC name of N-[5-[butan-2-yl(butyl)amino]-2-[[4-cyano-3-(2-methoxyethyl)-1,2-thiazol-5-yl]diazenyl]phenyl]acetamide (CID 19044085) is N-[5-[butan-2-yl(butyl)amino]-2-[[4-cyano-3-(2-methoxyethyl)-1,2-thiazol-5-yl]diazenyl]phenyl]acetamide.
What is the SMILES notation for N-[5-[butan-2-yl(butyl)amino]-2-[[4-cyano-3-(2-methoxyethyl)-1,2-thiazol-5-yl]diazenyl]phenyl]acetamide?
The canonical SMILES for N-[5-[butan-2-yl(butyl)amino]-2-[[4-cyano-3-(2-methoxyethyl)-1,2-thiazol-5-yl]diazenyl]phenyl]acetamide is CCCCN(c1ccc(/N=N/c2snc(CCOC)c2C#N)c(NC(C)=O)c1)C(C)CC.
What is the InChIKey of N-[5-[butan-2-yl(butyl)amino]-2-[[4-cyano-3-(2-methoxyethyl)-1,2-thiazol-5-yl]diazenyl]phenyl]acetamide?
The InChIKey is FYMBLSLINSBFBL-CYYJNZCTSA-N. The full InChI is InChI=1S/C23H32N6O2S/c1-6-8-12-29(16(3)7-2)18-9-10-21(22(14-18)25-17(4)30)26-27-23-19(15-24)20(28-32-23)11-13-31-5/h9-10,14,16H,6-8,11-13H2,1-5H3,(H,25,30)/b27-26+.
What are the key properties of N-[5-[butan-2-yl(butyl)amino]-2-[[4-cyano-3-(2-methoxyethyl)-1,2-thiazol-5-yl]diazenyl]phenyl]acetamide?
N-[5-[butan-2-yl(butyl)amino]-2-[[4-cyano-3-(2-methoxyethyl)-1,2-thiazol-5-yl]diazenyl]phenyl]acetamide has a molecular weight of 456.62 g/mol, XLogP of 5.98, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[butan-2-yl(butyl)amino]-2-[[4-cyano-3-(2-methoxyethyl)-1,2-thiazol-5-yl]diazenyl]phenyl]acetamide is sourced from PubChem (CID 19044085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).