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

C18H23N7O2S2 — CID 23390923

IUPACN-[5-[butan-2-yl(2-hydroxyethyl)amino]-2-[[5-(isocyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide
SMILES[C-]#[N+]CSc1nnc(/N=N/c2ccc(N(CCO)C(C)CC)cc2NC(C)=O)s1
InChIInChI=1S/C18H23N7O2S2/c1-5-12(2)25(8-9-26)14-6-7-15(16(10-14)20-13(3)27)21-22-17-23-24-18(29-17)28-11-19-4/h6-7,10,12,26H,5,8-9,11H2,1-3H3,(H,20,27)/b22-21+
InChIKeyXVVZCNORKHKJPE-QURGRASLSA-N
MW433.56 g/mol
LogP4.48
Rot. Bonds10

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

N-[5-[butan-2-yl(2-hydroxyethyl)amino]-2-[[5-(isocyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide (PubChem CID 23390923) has the molecular formula C18H23N7O2S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is N-[5-[butan-2-yl(2-hydroxyethyl)amino]-2-[[5-(isocyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[5-[butan-2-yl(2-hydroxyethyl)amino]-2-[[5-(isocyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide
PubChem CID23390923
Molecular FormulaC18H23N7O2S2
Molecular Weight433.56 g/mol
Exact Mass433.14
IUPAC NameN-[5-[butan-2-yl(2-hydroxyethyl)amino]-2-[[5-(isocyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide
SMILES[C-]#[N+]CSc1nnc(/N=N/c2ccc(N(CCO)C(C)CC)cc2NC(C)=O)s1
InChIInChI=1S/C18H23N7O2S2/c1-5-12(2)25(8-9-26)14-6-7-15(16(10-14)20-13(3)27)21-22-17-23-24-18(29-17)28-11-19-4/h6-7,10,12,26H,5,8-9,11H2,1-3H3,(H,20,27)/b22-21+
InChIKeyXVVZCNORKHKJPE-QURGRASLSA-N
XLogP4.48
TPSA107.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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(2-hydroxyethyl)amino]-2-[[5-(isocyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide?
The IUPAC name of N-[5-[butan-2-yl(2-hydroxyethyl)amino]-2-[[5-(isocyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide (CID 23390923) is N-[5-[butan-2-yl(2-hydroxyethyl)amino]-2-[[5-(isocyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide.
What is the SMILES notation for N-[5-[butan-2-yl(2-hydroxyethyl)amino]-2-[[5-(isocyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide?
The canonical SMILES for N-[5-[butan-2-yl(2-hydroxyethyl)amino]-2-[[5-(isocyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide is [C-]#[N+]CSc1nnc(/N=N/c2ccc(N(CCO)C(C)CC)cc2NC(C)=O)s1.
What is the InChIKey of N-[5-[butan-2-yl(2-hydroxyethyl)amino]-2-[[5-(isocyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide?
The InChIKey is XVVZCNORKHKJPE-QURGRASLSA-N. The full InChI is InChI=1S/C18H23N7O2S2/c1-5-12(2)25(8-9-26)14-6-7-15(16(10-14)20-13(3)27)21-22-17-23-24-18(29-17)28-11-19-4/h6-7,10,12,26H,5,8-9,11H2,1-3H3,(H,20,27)/b22-21+.
What are the key properties of N-[5-[butan-2-yl(2-hydroxyethyl)amino]-2-[[5-(isocyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide?
N-[5-[butan-2-yl(2-hydroxyethyl)amino]-2-[[5-(isocyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide has a molecular weight of 433.56 g/mol, XLogP of 4.48, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[butan-2-yl(2-hydroxyethyl)amino]-2-[[5-(isocyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]acetamide is sourced from PubChem (CID 23390923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).