cyanomethyl 3-[3-acetamido-4-[[5-(2-ethoxy-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]diazenyl]-N-ethylanilino]butanoate

C22H27N7O5S2 — CID 23390914

IUPACcyanomethyl 3-[3-acetamido-4-[[5-(2-ethoxy-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]diazenyl]-N-ethylanilino]butanoate
SMILESCCOC(=O)CSc1nnc(/N=N/c2ccc(N(CC)C(C)CC(=O)OCC#N)cc2NC(C)=O)s1
InChIInChI=1S/C22H27N7O5S2/c1-5-29(14(3)11-19(31)34-10-9-23)16-7-8-17(18(12-16)24-15(4)30)25-26-21-27-28-22(36-21)35-13-20(32)33-6-2/h7-8,12,14H,5-6,10-11,13H2,1-4H3,(H,24,30)/b26-25+
InChIKeyDSFVDNZLPRIBHN-OCEACIFDSA-N
MW533.64 g/mol
LogP4.24
Rot. Bonds13

About cyanomethyl 3-[3-acetamido-4-[[5-(2-ethoxy-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]diazenyl]-N-ethylanilino]butanoate

cyanomethyl 3-[3-acetamido-4-[[5-(2-ethoxy-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]diazenyl]-N-ethylanilino]butanoate (PubChem CID 23390914) has the molecular formula C22H27N7O5S2 and a molecular weight of 533.64 g/mol. Its IUPAC name is cyanomethyl 3-[3-acetamido-4-[[5-(2-ethoxy-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]diazenyl]-N-ethylanilino]butanoate.

Molecular Properties

Compound Namecyanomethyl 3-[3-acetamido-4-[[5-(2-ethoxy-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]diazenyl]-N-ethylanilino]butanoate
PubChem CID23390914
Molecular FormulaC22H27N7O5S2
Molecular Weight533.64 g/mol
Exact Mass533.15
IUPAC Namecyanomethyl 3-[3-acetamido-4-[[5-(2-ethoxy-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]diazenyl]-N-ethylanilino]butanoate
SMILESCCOC(=O)CSc1nnc(/N=N/c2ccc(N(CC)C(C)CC(=O)OCC#N)cc2NC(C)=O)s1
InChIInChI=1S/C22H27N7O5S2/c1-5-29(14(3)11-19(31)34-10-9-23)16-7-8-17(18(12-16)24-15(4)30)25-26-21-27-28-22(36-21)35-13-20(32)33-6-2/h7-8,12,14H,5-6,10-11,13H2,1-4H3,(H,24,30)/b26-25+
InChIKeyDSFVDNZLPRIBHN-OCEACIFDSA-N
XLogP4.24
TPSA159.23 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.64
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyanomethyl 3-[3-acetamido-4-[[5-(2-ethoxy-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]diazenyl]-N-ethylanilino]butanoate?
The IUPAC name of cyanomethyl 3-[3-acetamido-4-[[5-(2-ethoxy-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]diazenyl]-N-ethylanilino]butanoate (CID 23390914) is cyanomethyl 3-[3-acetamido-4-[[5-(2-ethoxy-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]diazenyl]-N-ethylanilino]butanoate.
What is the SMILES notation for cyanomethyl 3-[3-acetamido-4-[[5-(2-ethoxy-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]diazenyl]-N-ethylanilino]butanoate?
The canonical SMILES for cyanomethyl 3-[3-acetamido-4-[[5-(2-ethoxy-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]diazenyl]-N-ethylanilino]butanoate is CCOC(=O)CSc1nnc(/N=N/c2ccc(N(CC)C(C)CC(=O)OCC#N)cc2NC(C)=O)s1.
What is the InChIKey of cyanomethyl 3-[3-acetamido-4-[[5-(2-ethoxy-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]diazenyl]-N-ethylanilino]butanoate?
The InChIKey is DSFVDNZLPRIBHN-OCEACIFDSA-N. The full InChI is InChI=1S/C22H27N7O5S2/c1-5-29(14(3)11-19(31)34-10-9-23)16-7-8-17(18(12-16)24-15(4)30)25-26-21-27-28-22(36-21)35-13-20(32)33-6-2/h7-8,12,14H,5-6,10-11,13H2,1-4H3,(H,24,30)/b26-25+.
What are the key properties of cyanomethyl 3-[3-acetamido-4-[[5-(2-ethoxy-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]diazenyl]-N-ethylanilino]butanoate?
cyanomethyl 3-[3-acetamido-4-[[5-(2-ethoxy-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]diazenyl]-N-ethylanilino]butanoate has a molecular weight of 533.64 g/mol, XLogP of 4.24, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 3-[3-acetamido-4-[[5-(2-ethoxy-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]diazenyl]-N-ethylanilino]butanoate is sourced from PubChem (CID 23390914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).