butyl 4-[3-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)propanoylamino]benzoate

C25H25N3O3S — CID 30939331

IUPACbutyl 4-[3-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)propanoylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CCc2csc3nc(-c4ccccc4)cn23)cc1
InChIInChI=1S/C25H25N3O3S/c1-2-3-15-31-24(30)19-9-11-20(12-10-19)26-23(29)14-13-21-17-32-25-27-22(16-28(21)25)18-7-5-4-6-8-18/h4-12,16-17H,2-3,13-15H2,1H3,(H,26,29)
InChIKeyUTKDZZHANMFXCN-UHFFFAOYSA-N
MW447.56 g/mol
LogP5.59
Rot. Bonds9

About butyl 4-[3-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)propanoylamino]benzoate

butyl 4-[3-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)propanoylamino]benzoate (PubChem CID 30939331) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is butyl 4-[3-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)propanoylamino]benzoate.

Molecular Properties

Compound Namebutyl 4-[3-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)propanoylamino]benzoate
PubChem CID30939331
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Namebutyl 4-[3-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)propanoylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CCc2csc3nc(-c4ccccc4)cn23)cc1
InChIInChI=1S/C25H25N3O3S/c1-2-3-15-31-24(30)19-9-11-20(12-10-19)26-23(29)14-13-21-17-32-25-27-22(16-28(21)25)18-7-5-4-6-8-18/h4-12,16-17H,2-3,13-15H2,1H3,(H,26,29)
InChIKeyUTKDZZHANMFXCN-UHFFFAOYSA-N
XLogP5.59
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-[(3-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-2-carbonyl)amino]benzoate
CID 19164146
3-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-(4-ethylphenyl)propanamide
CID 30939832
N-[4-(dimethylamino)phenyl]-3-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]propanamide
CID 27377127
3-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)-N-prop-2-enylpropanamide
CID 30939255
methyl 2-[3-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]propanoylamino]benzoate
CID 30939611
butyl 4-(decanoylamino)benzoate
CID 3404776
N-(3-methylbutyl)-3-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)propanamide
CID 30939257
4-[[2-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]acetyl]amino]benzamide
CID 40509193
N-(3-acetamidophenyl)-3-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]propanamide
CID 30939931
3-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-(3-methoxyphenyl)propanamide
CID 30939846
4-(4-hexoxycarbonylanilino)-4-oxobutanoic acid
CID 110442715
2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)-N-(4-pyrazol-1-ylphenyl)acetamide
CID 78865083

Frequently Asked Questions

What is the IUPAC name of butyl 4-[3-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)propanoylamino]benzoate?
The IUPAC name of butyl 4-[3-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)propanoylamino]benzoate (CID 30939331) is butyl 4-[3-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)propanoylamino]benzoate.
What is the SMILES notation for butyl 4-[3-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)propanoylamino]benzoate?
The canonical SMILES for butyl 4-[3-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)propanoylamino]benzoate is CCCCOC(=O)c1ccc(NC(=O)CCc2csc3nc(-c4ccccc4)cn23)cc1.
What is the InChIKey of butyl 4-[3-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)propanoylamino]benzoate?
The InChIKey is UTKDZZHANMFXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-2-3-15-31-24(30)19-9-11-20(12-10-19)26-23(29)14-13-21-17-32-25-27-22(16-28(21)25)18-7-5-4-6-8-18/h4-12,16-17H,2-3,13-15H2,1H3,(H,26,29).
What are the key properties of butyl 4-[3-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)propanoylamino]benzoate?
butyl 4-[3-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)propanoylamino]benzoate has a molecular weight of 447.56 g/mol, XLogP of 5.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[3-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)propanoylamino]benzoate is sourced from PubChem (CID 30939331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).