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

C21H28N6OS — CID 19044083

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

N-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-[ethyl(hexan-2-yl)amino]phenyl]acetamide (PubChem CID 19044083) 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-[ethyl(hexan-2-yl)amino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-[ethyl(hexan-2-yl)amino]phenyl]acetamide
• PubChem CID: 19044083
• Molecular Formula: C21H28N6OS
• Molecular Weight: 412.56 g/mol
• Exact Mass: 412.20
• IUPAC Name: N-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-[ethyl(hexan-2-yl)amino]phenyl]acetamide
• SMILES: CCCCC(C)N(CC)c1ccc(/N=N/c2snc(C)c2C#N)c(NC(C)=O)c1
• InChI: InChI=1S/C21H28N6OS/c1-6-8-9-14(3)27(7-2)17-10-11-19(20(12-17)23-16(5)28)24-25-21-18(13-22)15(4)26-29-21/h10-12,14H,6-9H2,1-5H3,(H,23,28)/b25-24+
• InChIKey: QELJLSYYBRBCDE-OCOZRVBESA-N
• XLogP: 6.10
• TPSA: 93.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.56
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-[ethyl(hexan-2-yl)amino]phenyl]acetamide?

The IUPAC name of N-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-[ethyl(hexan-2-yl)amino]phenyl]acetamide (CID 19044083) is N-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-[ethyl(hexan-2-yl)amino]phenyl]acetamide.

What is the SMILES notation for N-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-[ethyl(hexan-2-yl)amino]phenyl]acetamide?

The canonical SMILES for N-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-[ethyl(hexan-2-yl)amino]phenyl]acetamide is CCCCC(C)N(CC)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-[ethyl(hexan-2-yl)amino]phenyl]acetamide?

The InChIKey is QELJLSYYBRBCDE-OCOZRVBESA-N. The full InChI is InChI=1S/C21H28N6OS/c1-6-8-9-14(3)27(7-2)17-10-11-19(20(12-17)23-16(5)28)24-25-21-18(13-22)15(4)26-29-21/h10-12,14H,6-9H2,1-5H3,(H,23,28)/b25-24+.

What are the key properties of N-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-[ethyl(hexan-2-yl)amino]phenyl]acetamide?

N-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-[ethyl(hexan-2-yl)amino]phenyl]acetamide has a molecular weight of 412.56 g/mol, XLogP of 6.10, 9 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-[ethyl(hexan-2-yl)amino]phenyl]acetamide is sourced from PubChem (CID 19044083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).