N-[5-[butan-2-yl(butyl)amino]-2-[[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide

C20H27N7OS2 — CID 23390925

IUPACN-[5-[butan-2-yl(butyl)amino]-2-[[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide
SMILESCCCCN(c1ccc(/N=N/c2nnc(SCC#N)s2)c(NC(C)=O)c1)C(C)CC
InChIInChI=1S/C20H27N7OS2/c1-5-7-11-27(14(3)6-2)16-8-9-17(18(13-16)22-15(4)28)23-24-19-25-26-20(30-19)29-12-10-21/h8-9,13-14H,5-7,11-12H2,1-4H3,(H,22,28)/b24-23+
InChIKeyXJVSVOCBDGFORY-WCWDXBQESA-N
MW445.62 g/mol
LogP5.93
Rot. Bonds11

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

N-[5-[butan-2-yl(butyl)amino]-2-[[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide (PubChem CID 23390925) has the molecular formula C20H27N7OS2 and a molecular weight of 445.62 g/mol. Its IUPAC name is N-[5-[butan-2-yl(butyl)amino]-2-[[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[5-[butan-2-yl(butyl)amino]-2-[[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide
PubChem CID23390925
Molecular FormulaC20H27N7OS2
Molecular Weight445.62 g/mol
Exact Mass445.17
IUPAC NameN-[5-[butan-2-yl(butyl)amino]-2-[[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide
SMILESCCCCN(c1ccc(/N=N/c2nnc(SCC#N)s2)c(NC(C)=O)c1)C(C)CC
InChIInChI=1S/C20H27N7OS2/c1-5-7-11-27(14(3)6-2)16-8-9-17(18(13-16)22-15(4)28)23-24-19-25-26-20(30-19)29-12-10-21/h8-9,13-14H,5-7,11-12H2,1-4H3,(H,22,28)/b24-23+
InChIKeyXJVSVOCBDGFORY-WCWDXBQESA-N
XLogP5.93
TPSA106.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.62
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[5-[butan-2-yl(butyl)amino]-2-[[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-[butan-2-yl(butyl)amino]-2-[[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide?
The IUPAC name of N-[5-[butan-2-yl(butyl)amino]-2-[[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide (CID 23390925) is N-[5-[butan-2-yl(butyl)amino]-2-[[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide.
What is the SMILES notation for N-[5-[butan-2-yl(butyl)amino]-2-[[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide?
The canonical SMILES for N-[5-[butan-2-yl(butyl)amino]-2-[[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide is CCCCN(c1ccc(/N=N/c2nnc(SCC#N)s2)c(NC(C)=O)c1)C(C)CC.
What is the InChIKey of N-[5-[butan-2-yl(butyl)amino]-2-[[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide?
The InChIKey is XJVSVOCBDGFORY-WCWDXBQESA-N. The full InChI is InChI=1S/C20H27N7OS2/c1-5-7-11-27(14(3)6-2)16-8-9-17(18(13-16)22-15(4)28)23-24-19-25-26-20(30-19)29-12-10-21/h8-9,13-14H,5-7,11-12H2,1-4H3,(H,22,28)/b24-23+.
What are the key properties of N-[5-[butan-2-yl(butyl)amino]-2-[[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide?
N-[5-[butan-2-yl(butyl)amino]-2-[[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide has a molecular weight of 445.62 g/mol, XLogP of 5.93, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[butan-2-yl(butyl)amino]-2-[[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide is sourced from PubChem (CID 23390925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).