3-butyl-1-[2-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-1-(2-methoxyethyl)urea

C21H27FN4O2S — CID 5076078

IUPAC3-butyl-1-[2-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-1-(2-methoxyethyl)urea
SMILESCCCCNC(=O)N(CCOC)CCc1csc2nc(-c3ccc(F)cc3)cn12
InChIInChI=1S/C21H27FN4O2S/c1-3-4-10-23-20(27)25(12-13-28-2)11-9-18-15-29-21-24-19(14-26(18)21)16-5-7-17(22)8-6-16/h5-8,14-15H,3-4,9-13H2,1-2H3,(H,23,27)
InChIKeyPGPCTHIIDYMJCO-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.20
Rot. Bonds10

About 3-butyl-1-[2-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-1-(2-methoxyethyl)urea

3-butyl-1-[2-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-1-(2-methoxyethyl)urea (PubChem CID 5076078) has the molecular formula C21H27FN4O2S and a molecular weight of 418.54 g/mol. Its IUPAC name is 3-butyl-1-[2-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-1-(2-methoxyethyl)urea.

Molecular Properties

Compound Name3-butyl-1-[2-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-1-(2-methoxyethyl)urea
PubChem CID5076078
Molecular FormulaC21H27FN4O2S
Molecular Weight418.54 g/mol
Exact Mass418.18
IUPAC Name3-butyl-1-[2-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-1-(2-methoxyethyl)urea
SMILESCCCCNC(=O)N(CCOC)CCc1csc2nc(-c3ccc(F)cc3)cn12
InChIInChI=1S/C21H27FN4O2S/c1-3-4-10-23-20(27)25(12-13-28-2)11-9-18-15-29-21-24-19(14-26(18)21)16-5-7-17(22)8-6-16/h5-8,14-15H,3-4,9-13H2,1-2H3,(H,23,27)
InChIKeyPGPCTHIIDYMJCO-UHFFFAOYSA-N
XLogP4.20
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-butyl-1-[2-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-1-(2-methoxyethyl)urea?
The IUPAC name of 3-butyl-1-[2-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-1-(2-methoxyethyl)urea (CID 5076078) is 3-butyl-1-[2-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-1-(2-methoxyethyl)urea.
What is the SMILES notation for 3-butyl-1-[2-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-1-(2-methoxyethyl)urea?
The canonical SMILES for 3-butyl-1-[2-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-1-(2-methoxyethyl)urea is CCCCNC(=O)N(CCOC)CCc1csc2nc(-c3ccc(F)cc3)cn12.
What is the InChIKey of 3-butyl-1-[2-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-1-(2-methoxyethyl)urea?
The InChIKey is PGPCTHIIDYMJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O2S/c1-3-4-10-23-20(27)25(12-13-28-2)11-9-18-15-29-21-24-19(14-26(18)21)16-5-7-17(22)8-6-16/h5-8,14-15H,3-4,9-13H2,1-2H3,(H,23,27).
What are the key properties of 3-butyl-1-[2-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-1-(2-methoxyethyl)urea?
3-butyl-1-[2-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-1-(2-methoxyethyl)urea has a molecular weight of 418.54 g/mol, XLogP of 4.20, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-[2-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-1-(2-methoxyethyl)urea is sourced from PubChem (CID 5076078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).