N-[5-[butan-2-yl(prop-2-enyl)amino]-2-[[5-(2-methylsulfanylethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide

C20H28N6OS3 — CID 23390924

IUPACN-[5-[butan-2-yl(prop-2-enyl)amino]-2-[[5-(2-methylsulfanylethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide
SMILESC=CCN(c1ccc(/N=N/c2nnc(SCCSC)s2)c(NC(C)=O)c1)C(C)CC
InChIInChI=1S/C20H28N6OS3/c1-6-10-26(14(3)7-2)16-8-9-17(18(13-16)21-15(4)27)22-23-19-24-25-20(30-19)29-12-11-28-5/h6,8-9,13-14H,1,7,10-12H2,2-5H3,(H,21,27)/b23-22+
InChIKeyJEPCPOQYNQCIED-GHVJWSGMSA-N
MW464.69 g/mol
LogP6.16
Rot. Bonds12

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

N-[5-[butan-2-yl(prop-2-enyl)amino]-2-[[5-(2-methylsulfanylethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide (PubChem CID 23390924) has the molecular formula C20H28N6OS3 and a molecular weight of 464.69 g/mol. Its IUPAC name is N-[5-[butan-2-yl(prop-2-enyl)amino]-2-[[5-(2-methylsulfanylethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[5-[butan-2-yl(prop-2-enyl)amino]-2-[[5-(2-methylsulfanylethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide
PubChem CID23390924
Molecular FormulaC20H28N6OS3
Molecular Weight464.69 g/mol
Exact Mass464.15
IUPAC NameN-[5-[butan-2-yl(prop-2-enyl)amino]-2-[[5-(2-methylsulfanylethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide
SMILESC=CCN(c1ccc(/N=N/c2nnc(SCCSC)s2)c(NC(C)=O)c1)C(C)CC
InChIInChI=1S/C20H28N6OS3/c1-6-10-26(14(3)7-2)16-8-9-17(18(13-16)21-15(4)27)22-23-19-24-25-20(30-19)29-12-11-28-5/h6,8-9,13-14H,1,7,10-12H2,2-5H3,(H,21,27)/b23-22+
InChIKeyJEPCPOQYNQCIED-GHVJWSGMSA-N
XLogP6.16
TPSA82.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.69
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[5-[butan-2-yl(prop-2-enyl)amino]-2-[[5-(2-methylsulfanylethylsulfanyl)-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(prop-2-enyl)amino]-2-[[5-(2-methylsulfanylethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide?
The IUPAC name of N-[5-[butan-2-yl(prop-2-enyl)amino]-2-[[5-(2-methylsulfanylethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide (CID 23390924) is N-[5-[butan-2-yl(prop-2-enyl)amino]-2-[[5-(2-methylsulfanylethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide.
What is the SMILES notation for N-[5-[butan-2-yl(prop-2-enyl)amino]-2-[[5-(2-methylsulfanylethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide?
The canonical SMILES for N-[5-[butan-2-yl(prop-2-enyl)amino]-2-[[5-(2-methylsulfanylethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide is C=CCN(c1ccc(/N=N/c2nnc(SCCSC)s2)c(NC(C)=O)c1)C(C)CC.
What is the InChIKey of N-[5-[butan-2-yl(prop-2-enyl)amino]-2-[[5-(2-methylsulfanylethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide?
The InChIKey is JEPCPOQYNQCIED-GHVJWSGMSA-N. The full InChI is InChI=1S/C20H28N6OS3/c1-6-10-26(14(3)7-2)16-8-9-17(18(13-16)21-15(4)27)22-23-19-24-25-20(30-19)29-12-11-28-5/h6,8-9,13-14H,1,7,10-12H2,2-5H3,(H,21,27)/b23-22+.
What are the key properties of N-[5-[butan-2-yl(prop-2-enyl)amino]-2-[[5-(2-methylsulfanylethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide?
N-[5-[butan-2-yl(prop-2-enyl)amino]-2-[[5-(2-methylsulfanylethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide has a molecular weight of 464.69 g/mol, XLogP of 6.16, 12 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(prop-2-enyl)amino]-2-[[5-(2-methylsulfanylethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide is sourced from PubChem (CID 23390924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).