2-[4-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butyl]isoindole-1,3-dione

C20H20N4O2S3 — CID 16576692

IUPAC2-[4-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCSc1nnc(NCCc2cccs2)s1
InChIInChI=1S/C20H20N4O2S3/c25-17-15-7-1-2-8-16(15)18(26)24(17)11-3-4-12-28-20-23-22-19(29-20)21-10-9-14-6-5-13-27-14/h1-2,5-8,13H,3-4,9-12H2,(H,21,22)
InChIKeyPGVAGRMBQXVAFU-UHFFFAOYSA-N
MW444.61 g/mol
LogP4.42
Rot. Bonds10

About 2-[4-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butyl]isoindole-1,3-dione

2-[4-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butyl]isoindole-1,3-dione (PubChem CID 16576692) has the molecular formula C20H20N4O2S3 and a molecular weight of 444.61 g/mol. Its IUPAC name is 2-[4-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butyl]isoindole-1,3-dione
PubChem CID16576692
Molecular FormulaC20H20N4O2S3
Molecular Weight444.61 g/mol
Exact Mass444.07
IUPAC Name2-[4-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCSc1nnc(NCCc2cccs2)s1
InChIInChI=1S/C20H20N4O2S3/c25-17-15-7-1-2-8-16(15)18(26)24(17)11-3-4-12-28-20-23-22-19(29-20)21-10-9-14-6-5-13-27-14/h1-2,5-8,13H,3-4,9-12H2,(H,21,22)
InChIKeyPGVAGRMBQXVAFU-UHFFFAOYSA-N
XLogP4.42
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butyl]isoindole-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

1-[2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione
CID 35364013
3-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-ol
CID 47130725
5-(2-methylsulfonylethylsulfanyl)-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine
CID 47130653
2-(10-thiophen-2-yldecyl)isoindole-1,3-dione
CID 22115174
N-(2-thiophen-2-ylethyl)-5-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 24562899
5-[(1-propyltetrazol-5-yl)methylsulfanyl]-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine
CID 16576912
N-(2-phenylpropyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16576812
N-cyclohexyl-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 51283622
N-(2-methylsulfonylphenyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 24562908
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
CID 8939675
1-(4-methylpiperidin-1-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 16576646
5-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine
CID 51283678

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butyl]isoindole-1,3-dione (CID 16576692) is 2-[4-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCSc1nnc(NCCc2cccs2)s1.
What is the InChIKey of 2-[4-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butyl]isoindole-1,3-dione?
The InChIKey is PGVAGRMBQXVAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S3/c25-17-15-7-1-2-8-16(15)18(26)24(17)11-3-4-12-28-20-23-22-19(29-20)21-10-9-14-6-5-13-27-14/h1-2,5-8,13H,3-4,9-12H2,(H,21,22).
What are the key properties of 2-[4-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butyl]isoindole-1,3-dione?
2-[4-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butyl]isoindole-1,3-dione has a molecular weight of 444.61 g/mol, XLogP of 4.42, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 16576692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).