ethyl 6-[2-(butylamino)-1,3-thiazol-5-yl]-8-phenylimidazo[1,2-a]pyridine-2-carboxylate

C23H24N4O2S — CID 58207910

IUPACethyl 6-[2-(butylamino)-1,3-thiazol-5-yl]-8-phenylimidazo[1,2-a]pyridine-2-carboxylate
SMILESCCCCNc1ncc(-c2cc(-c3ccccc3)c3nc(C(=O)OCC)cn3c2)s1
InChIInChI=1S/C23H24N4O2S/c1-3-5-11-24-23-25-13-20(30-23)17-12-18(16-9-7-6-8-10-16)21-26-19(15-27(21)14-17)22(28)29-4-2/h6-10,12-15H,3-5,11H2,1-2H3,(H,24,25)
InChIKeyVGXFGUZVYYCMPX-UHFFFAOYSA-N
MW420.54 g/mol
LogP5.51
Rot. Bonds8

About ethyl 6-[2-(butylamino)-1,3-thiazol-5-yl]-8-phenylimidazo[1,2-a]pyridine-2-carboxylate

ethyl 6-[2-(butylamino)-1,3-thiazol-5-yl]-8-phenylimidazo[1,2-a]pyridine-2-carboxylate (PubChem CID 58207910) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is ethyl 6-[2-(butylamino)-1,3-thiazol-5-yl]-8-phenylimidazo[1,2-a]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[2-(butylamino)-1,3-thiazol-5-yl]-8-phenylimidazo[1,2-a]pyridine-2-carboxylate
PubChem CID58207910
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC Nameethyl 6-[2-(butylamino)-1,3-thiazol-5-yl]-8-phenylimidazo[1,2-a]pyridine-2-carboxylate
SMILESCCCCNc1ncc(-c2cc(-c3ccccc3)c3nc(C(=O)OCC)cn3c2)s1
InChIInChI=1S/C23H24N4O2S/c1-3-5-11-24-23-25-13-20(30-23)17-12-18(16-9-7-6-8-10-16)21-26-19(15-27(21)14-17)22(28)29-4-2/h6-10,12-15H,3-5,11H2,1-2H3,(H,24,25)
InChIKeyVGXFGUZVYYCMPX-UHFFFAOYSA-N
XLogP5.51
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.54
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 ethyl 6-[2-(butylamino)-1,3-thiazol-5-yl]-8-phenylimidazo[1,2-a]pyridine-2-carboxylate?
The IUPAC name of ethyl 6-[2-(butylamino)-1,3-thiazol-5-yl]-8-phenylimidazo[1,2-a]pyridine-2-carboxylate (CID 58207910) is ethyl 6-[2-(butylamino)-1,3-thiazol-5-yl]-8-phenylimidazo[1,2-a]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-[2-(butylamino)-1,3-thiazol-5-yl]-8-phenylimidazo[1,2-a]pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-[2-(butylamino)-1,3-thiazol-5-yl]-8-phenylimidazo[1,2-a]pyridine-2-carboxylate is CCCCNc1ncc(-c2cc(-c3ccccc3)c3nc(C(=O)OCC)cn3c2)s1.
What is the InChIKey of ethyl 6-[2-(butylamino)-1,3-thiazol-5-yl]-8-phenylimidazo[1,2-a]pyridine-2-carboxylate?
The InChIKey is VGXFGUZVYYCMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-3-5-11-24-23-25-13-20(30-23)17-12-18(16-9-7-6-8-10-16)21-26-19(15-27(21)14-17)22(28)29-4-2/h6-10,12-15H,3-5,11H2,1-2H3,(H,24,25).
What are the key properties of ethyl 6-[2-(butylamino)-1,3-thiazol-5-yl]-8-phenylimidazo[1,2-a]pyridine-2-carboxylate?
ethyl 6-[2-(butylamino)-1,3-thiazol-5-yl]-8-phenylimidazo[1,2-a]pyridine-2-carboxylate has a molecular weight of 420.54 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-(butylamino)-1,3-thiazol-5-yl]-8-phenylimidazo[1,2-a]pyridine-2-carboxylate is sourced from PubChem (CID 58207910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).