[1-(3-chlorophenyl)-2-[[5-[4-[6-[[2-(3-chlorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)acetate

C34H29Cl3N6O4S — CID 74982677

IUPAC[1-(3-chlorophenyl)-2-[[5-[4-[6-[[2-(3-chlorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)acetate
SMILESO=C(Cc1cccc(Cl)c1)Nc1ccc(CCCCc2nnc(NC(=O)C(OC(=O)Cc3cccc(Cl)c3)c3cccc(Cl)c3)s2)nn1
InChIInChI=1S/C34H29Cl3N6O4S/c35-24-9-3-6-21(16-24)18-29(44)38-28-15-14-27(40-41-28)12-1-2-13-30-42-43-34(48-30)39-33(46)32(23-8-5-11-26(37)20-23)47-31(45)19-22-7-4-10-25(36)17-22/h3-11,14-17,20,32H,1-2,12-13,18-19H2,(H,38,41,44)(H,39,43,46)
InChIKeyAMHLRAQGBWWVND-UHFFFAOYSA-N
MW724.07 g/mol
LogP7.50
Rot. Bonds14

About [1-(3-chlorophenyl)-2-[[5-[4-[6-[[2-(3-chlorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)acetate

[1-(3-chlorophenyl)-2-[[5-[4-[6-[[2-(3-chlorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)acetate (PubChem CID 74982677) has the molecular formula C34H29Cl3N6O4S and a molecular weight of 724.07 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-2-[[5-[4-[6-[[2-(3-chlorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)acetate.

Molecular Properties

Compound Name[1-(3-chlorophenyl)-2-[[5-[4-[6-[[2-(3-chlorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)acetate
PubChem CID74982677
Molecular FormulaC34H29Cl3N6O4S
Molecular Weight724.07 g/mol
Exact Mass722.10
IUPAC Name[1-(3-chlorophenyl)-2-[[5-[4-[6-[[2-(3-chlorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)acetate
SMILESO=C(Cc1cccc(Cl)c1)Nc1ccc(CCCCc2nnc(NC(=O)C(OC(=O)Cc3cccc(Cl)c3)c3cccc(Cl)c3)s2)nn1
InChIInChI=1S/C34H29Cl3N6O4S/c35-24-9-3-6-21(16-24)18-29(44)38-28-15-14-27(40-41-28)12-1-2-13-30-42-43-34(48-30)39-33(46)32(23-8-5-11-26(37)20-23)47-31(45)19-22-7-4-10-25(36)17-22/h3-11,14-17,20,32H,1-2,12-13,18-19H2,(H,38,41,44)(H,39,43,46)
InChIKeyAMHLRAQGBWWVND-UHFFFAOYSA-N
XLogP7.50
TPSA136.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.07
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)-2-[[5-[4-[6-[[2-(3-chlorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)acetate?
The IUPAC name of [1-(3-chlorophenyl)-2-[[5-[4-[6-[[2-(3-chlorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)acetate (CID 74982677) is [1-(3-chlorophenyl)-2-[[5-[4-[6-[[2-(3-chlorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)acetate.
What is the SMILES notation for [1-(3-chlorophenyl)-2-[[5-[4-[6-[[2-(3-chlorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)acetate?
The canonical SMILES for [1-(3-chlorophenyl)-2-[[5-[4-[6-[[2-(3-chlorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)acetate is O=C(Cc1cccc(Cl)c1)Nc1ccc(CCCCc2nnc(NC(=O)C(OC(=O)Cc3cccc(Cl)c3)c3cccc(Cl)c3)s2)nn1.
What is the InChIKey of [1-(3-chlorophenyl)-2-[[5-[4-[6-[[2-(3-chlorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)acetate?
The InChIKey is AMHLRAQGBWWVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29Cl3N6O4S/c35-24-9-3-6-21(16-24)18-29(44)38-28-15-14-27(40-41-28)12-1-2-13-30-42-43-34(48-30)39-33(46)32(23-8-5-11-26(37)20-23)47-31(45)19-22-7-4-10-25(36)17-22/h3-11,14-17,20,32H,1-2,12-13,18-19H2,(H,38,41,44)(H,39,43,46).
What are the key properties of [1-(3-chlorophenyl)-2-[[5-[4-[6-[[2-(3-chlorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)acetate?
[1-(3-chlorophenyl)-2-[[5-[4-[6-[[2-(3-chlorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)acetate has a molecular weight of 724.07 g/mol, XLogP of 7.50, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)-2-[[5-[4-[6-[[2-(3-chlorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)acetate is sourced from PubChem (CID 74982677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).