1-(1H-indol-3-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

C15H16N4O2S2 — CID 2449024

IUPAC1-(1H-indol-3-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCOCCNc1nnc(SCC(=O)c2c[nH]c3ccccc23)s1
InChIInChI=1S/C15H16N4O2S2/c1-21-7-6-16-14-18-19-15(23-14)22-9-13(20)11-8-17-12-5-3-2-4-10(11)12/h2-5,8,17H,6-7,9H2,1H3,(H,16,18)
InChIKeyAKQYQYIOZYXWCT-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.05
Rot. Bonds8

About 1-(1H-indol-3-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

1-(1H-indol-3-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 2449024) has the molecular formula C15H16N4O2S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(1H-indol-3-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
PubChem CID2449024
Molecular FormulaC15H16N4O2S2
Molecular Weight348.45 g/mol
Exact Mass348.07
IUPAC Name1-(1H-indol-3-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCOCCNc1nnc(SCC(=O)c2c[nH]c3ccccc23)s1
InChIInChI=1S/C15H16N4O2S2/c1-21-7-6-16-14-18-19-15(23-14)22-9-13(20)11-8-17-12-5-3-2-4-10(11)12/h2-5,8,17H,6-7,9H2,1H3,(H,16,18)
InChIKeyAKQYQYIOZYXWCT-UHFFFAOYSA-N
XLogP3.05
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(1H-indol-3-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(1H-indol-3-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 2449024) is 1-(1H-indol-3-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(1H-indol-3-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(1H-indol-3-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is COCCNc1nnc(SCC(=O)c2c[nH]c3ccccc23)s1.
What is the InChIKey of 1-(1H-indol-3-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is AKQYQYIOZYXWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2S2/c1-21-7-6-16-14-18-19-15(23-14)22-9-13(20)11-8-17-12-5-3-2-4-10(11)12/h2-5,8,17H,6-7,9H2,1H3,(H,16,18).
What are the key properties of 1-(1H-indol-3-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
1-(1H-indol-3-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 348.45 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-3-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 2449024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).