N-[5-[butan-2-yl(propyl)amino]-2-[[5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide

C24H38N6O4S2 — CID 23390921

IUPACN-[5-[butan-2-yl(propyl)amino]-2-[[5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide
SMILESCCCN(c1ccc(/N=N/c2nnc(SCCOCCOCCOC)s2)c(NC(C)=O)c1)C(C)CC
InChIInChI=1S/C24H38N6O4S2/c1-6-10-30(18(3)7-2)20-8-9-21(22(17-20)25-19(4)31)26-27-23-28-29-24(36-23)35-16-15-34-14-13-33-12-11-32-5/h8-9,17-18H,6-7,10-16H2,1-5H3,(H,25,31)/b27-26+
InChIKeyVBIYHZPCCRPBNT-CYYJNZCTSA-N
MW538.74 g/mol
LogP5.70
Rot. Bonds18

About N-[5-[butan-2-yl(propyl)amino]-2-[[5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide

N-[5-[butan-2-yl(propyl)amino]-2-[[5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide (PubChem CID 23390921) has the molecular formula C24H38N6O4S2 and a molecular weight of 538.74 g/mol. Its IUPAC name is N-[5-[butan-2-yl(propyl)amino]-2-[[5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[5-[butan-2-yl(propyl)amino]-2-[[5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide
PubChem CID23390921
Molecular FormulaC24H38N6O4S2
Molecular Weight538.74 g/mol
Exact Mass538.24
IUPAC NameN-[5-[butan-2-yl(propyl)amino]-2-[[5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide
SMILESCCCN(c1ccc(/N=N/c2nnc(SCCOCCOCCOC)s2)c(NC(C)=O)c1)C(C)CC
InChIInChI=1S/C24H38N6O4S2/c1-6-10-30(18(3)7-2)20-8-9-21(22(17-20)25-19(4)31)26-27-23-28-29-24(36-23)35-16-15-34-14-13-33-12-11-32-5/h8-9,17-18H,6-7,10-16H2,1-5H3,(H,25,31)/b27-26+
InChIKeyVBIYHZPCCRPBNT-CYYJNZCTSA-N
XLogP5.70
TPSA110.53 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500538.74
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[butan-2-yl(propyl)amino]-2-[[5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide?
The IUPAC name of N-[5-[butan-2-yl(propyl)amino]-2-[[5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide (CID 23390921) is N-[5-[butan-2-yl(propyl)amino]-2-[[5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide.
What is the SMILES notation for N-[5-[butan-2-yl(propyl)amino]-2-[[5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide?
The canonical SMILES for N-[5-[butan-2-yl(propyl)amino]-2-[[5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide is CCCN(c1ccc(/N=N/c2nnc(SCCOCCOCCOC)s2)c(NC(C)=O)c1)C(C)CC.
What is the InChIKey of N-[5-[butan-2-yl(propyl)amino]-2-[[5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide?
The InChIKey is VBIYHZPCCRPBNT-CYYJNZCTSA-N. The full InChI is InChI=1S/C24H38N6O4S2/c1-6-10-30(18(3)7-2)20-8-9-21(22(17-20)25-19(4)31)26-27-23-28-29-24(36-23)35-16-15-34-14-13-33-12-11-32-5/h8-9,17-18H,6-7,10-16H2,1-5H3,(H,25,31)/b27-26+.
What are the key properties of N-[5-[butan-2-yl(propyl)amino]-2-[[5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide?
N-[5-[butan-2-yl(propyl)amino]-2-[[5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide has a molecular weight of 538.74 g/mol, XLogP of 5.70, 18 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[butan-2-yl(propyl)amino]-2-[[5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide is sourced from PubChem (CID 23390921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).