ethyl 2-[[5-[[2-acetamido-4-[butan-2-yl(butyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C22H32N6O3S2 — CID 23390917

IUPACethyl 2-[[5-[[2-acetamido-4-[butan-2-yl(butyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCCCN(c1ccc(/N=N/c2nnc(SCC(=O)OCC)s2)c(NC(C)=O)c1)C(C)CC
InChIInChI=1S/C22H32N6O3S2/c1-6-9-12-28(15(4)7-2)17-10-11-18(19(13-17)23-16(5)29)24-25-21-26-27-22(33-21)32-14-20(30)31-8-3/h10-11,13,15H,6-9,12,14H2,1-5H3,(H,23,29)/b25-24+
InChIKeyPIYNEVMVZVVCOS-OCOZRVBESA-N
MW492.67 g/mol
LogP5.97
Rot. Bonds13

About ethyl 2-[[5-[[2-acetamido-4-[butan-2-yl(butyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

ethyl 2-[[5-[[2-acetamido-4-[butan-2-yl(butyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 23390917) has the molecular formula C22H32N6O3S2 and a molecular weight of 492.67 g/mol. Its IUPAC name is ethyl 2-[[5-[[2-acetamido-4-[butan-2-yl(butyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[[2-acetamido-4-[butan-2-yl(butyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID23390917
Molecular FormulaC22H32N6O3S2
Molecular Weight492.67 g/mol
Exact Mass492.20
IUPAC Nameethyl 2-[[5-[[2-acetamido-4-[butan-2-yl(butyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCCCN(c1ccc(/N=N/c2nnc(SCC(=O)OCC)s2)c(NC(C)=O)c1)C(C)CC
InChIInChI=1S/C22H32N6O3S2/c1-6-9-12-28(15(4)7-2)17-10-11-18(19(13-17)23-16(5)29)24-25-21-26-27-22(33-21)32-14-20(30)31-8-3/h10-11,13,15H,6-9,12,14H2,1-5H3,(H,23,29)/b25-24+
InChIKeyPIYNEVMVZVVCOS-OCOZRVBESA-N
XLogP5.97
TPSA109.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.67
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 ethyl 2-[[5-[[2-acetamido-4-[butan-2-yl(butyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-[[2-acetamido-4-[butan-2-yl(butyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 23390917) is ethyl 2-[[5-[[2-acetamido-4-[butan-2-yl(butyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-[[2-acetamido-4-[butan-2-yl(butyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-[[2-acetamido-4-[butan-2-yl(butyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CCCCN(c1ccc(/N=N/c2nnc(SCC(=O)OCC)s2)c(NC(C)=O)c1)C(C)CC.
What is the InChIKey of ethyl 2-[[5-[[2-acetamido-4-[butan-2-yl(butyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is PIYNEVMVZVVCOS-OCOZRVBESA-N. The full InChI is InChI=1S/C22H32N6O3S2/c1-6-9-12-28(15(4)7-2)17-10-11-18(19(13-17)23-16(5)29)24-25-21-26-27-22(33-21)32-14-20(30)31-8-3/h10-11,13,15H,6-9,12,14H2,1-5H3,(H,23,29)/b25-24+.
What are the key properties of ethyl 2-[[5-[[2-acetamido-4-[butan-2-yl(butyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-[[2-acetamido-4-[butan-2-yl(butyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 492.67 g/mol, XLogP of 5.97, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[[2-acetamido-4-[butan-2-yl(butyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 23390917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).