tert-butyl 8-[5-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate

C27H26N6O3S — CID 59588587

IUPACtert-butyl 8-[5-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c(-c2ccsc2)nc2c(-c3nnc(-c4ccc(N5CCCC5)nc4)o3)cccn12
InChIInChI=1S/C27H26N6O3S/c1-27(2,3)36-26(34)22-21(18-10-14-37-16-18)29-23-19(7-6-13-33(22)23)25-31-30-24(35-25)17-8-9-20(28-15-17)32-11-4-5-12-32/h6-10,13-16H,4-5,11-12H2,1-3H3
InChIKeyWARYIAODPGSKRR-UHFFFAOYSA-N
MW514.61 g/mol
LogP5.73
Rot. Bonds5

About tert-butyl 8-[5-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate

tert-butyl 8-[5-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate (PubChem CID 59588587) has the molecular formula C27H26N6O3S and a molecular weight of 514.61 g/mol. Its IUPAC name is tert-butyl 8-[5-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[5-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate
PubChem CID59588587
Molecular FormulaC27H26N6O3S
Molecular Weight514.61 g/mol
Exact Mass514.18
IUPAC Nametert-butyl 8-[5-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c(-c2ccsc2)nc2c(-c3nnc(-c4ccc(N5CCCC5)nc4)o3)cccn12
InChIInChI=1S/C27H26N6O3S/c1-27(2,3)36-26(34)22-21(18-10-14-37-16-18)29-23-19(7-6-13-33(22)23)25-31-30-24(35-25)17-8-9-20(28-15-17)32-11-4-5-12-32/h6-10,13-16H,4-5,11-12H2,1-3H3
InChIKeyWARYIAODPGSKRR-UHFFFAOYSA-N
XLogP5.73
TPSA98.65 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.61
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 8-[5-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[5-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate?
The IUPAC name of tert-butyl 8-[5-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate (CID 59588587) is tert-butyl 8-[5-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 8-[5-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 8-[5-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate is CC(C)(C)OC(=O)c1c(-c2ccsc2)nc2c(-c3nnc(-c4ccc(N5CCCC5)nc4)o3)cccn12.
What is the InChIKey of tert-butyl 8-[5-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate?
The InChIKey is WARYIAODPGSKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O3S/c1-27(2,3)36-26(34)22-21(18-10-14-37-16-18)29-23-19(7-6-13-33(22)23)25-31-30-24(35-25)17-8-9-20(28-15-17)32-11-4-5-12-32/h6-10,13-16H,4-5,11-12H2,1-3H3.
What are the key properties of tert-butyl 8-[5-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate?
tert-butyl 8-[5-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate has a molecular weight of 514.61 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[5-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate is sourced from PubChem (CID 59588587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).