1-[4-[2-(4-pentoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]ethanone

C23H23N3O2S — CID 20729346

IUPAC1-[4-[2-(4-pentoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]ethanone
SMILESCCCCCOc1ccc(-c2nn3cc(-c4ccc(C(C)=O)cc4)nc3s2)cc1
InChIInChI=1S/C23H23N3O2S/c1-3-4-5-14-28-20-12-10-19(11-13-20)22-25-26-15-21(24-23(26)29-22)18-8-6-17(7-9-18)16(2)27/h6-13,15H,3-5,14H2,1-2H3
InChIKeyUPIUAAPBXLFECZ-UHFFFAOYSA-N
MW405.52 g/mol
LogP5.90
Rot. Bonds8

About 1-[4-[2-(4-pentoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]ethanone

1-[4-[2-(4-pentoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]ethanone (PubChem CID 20729346) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is 1-[4-[2-(4-pentoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(4-pentoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]ethanone
PubChem CID20729346
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC Name1-[4-[2-(4-pentoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]ethanone
SMILESCCCCCOc1ccc(-c2nn3cc(-c4ccc(C(C)=O)cc4)nc3s2)cc1
InChIInChI=1S/C23H23N3O2S/c1-3-4-5-14-28-20-12-10-19(11-13-20)22-25-26-15-21(24-23(26)29-22)18-8-6-17(7-9-18)16(2)27/h6-13,15H,3-5,14H2,1-2H3
InChIKeyUPIUAAPBXLFECZ-UHFFFAOYSA-N
XLogP5.90
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.52
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-[2-(4-pentoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]ethanone with MolForge

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

Launch Full Analysis

Related Compounds

1-[4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]ethanone;1-[4-[5-[4-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]ethanone;1-[4-[2-(4-pentoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]ethanone;1-[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]phenyl]ethanone;1-[4-[5-(4-piperidin-1-ylphenyl)-1,3,4-thiadiazol-2-yl]phenyl]ethanone
CID 159551415
1-[4-[5-(4-hexoxyphenyl)-2-pyridinyl]phenyl]ethanone
CID 58428302
1-(4-pentoxyphenyl)ethanone;1,4-xylene
CID 142206673
2-butyl-6-(4-ethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole
CID 16644204
2-heptyl-6-(4-nonoxyphenyl)imidazo[2,1-b][1,3]thiazole
CID 70111058
(4-acetylphenyl) 2-(4-pentoxyphenoxy)acetate
CID 4732864
1-[4-[4-(4-propoxyphenyl)phenyl]phenyl]ethanone
CID 59457885
6-(4-butoxyphenyl)imidazo[2,1-b][1,3]thiazole
CID 19224481
methyl 4-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate
CID 21182349
ethyl 4-[2-(4-thiomorpholin-4-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate
CID 70055626
1-[4-[(4-butoxyphenoxy)methyl]phenyl]ethanone
CID 2216486
6-(4-pentoxyphenyl)pyridine-3-carboxylic acid
CID 12576503

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-pentoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[2-(4-pentoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]ethanone (CID 20729346) is 1-[4-[2-(4-pentoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[2-(4-pentoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[2-(4-pentoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]ethanone is CCCCCOc1ccc(-c2nn3cc(-c4ccc(C(C)=O)cc4)nc3s2)cc1.
What is the InChIKey of 1-[4-[2-(4-pentoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]ethanone?
The InChIKey is UPIUAAPBXLFECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-3-4-5-14-28-20-12-10-19(11-13-20)22-25-26-15-21(24-23(26)29-22)18-8-6-17(7-9-18)16(2)27/h6-13,15H,3-5,14H2,1-2H3.
What are the key properties of 1-[4-[2-(4-pentoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]ethanone?
1-[4-[2-(4-pentoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]ethanone has a molecular weight of 405.52 g/mol, XLogP of 5.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-pentoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]ethanone is sourced from PubChem (CID 20729346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).