5-[5-[2-[2-(5-ethyl-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]-2-fluorophenol

C21H22FN7O2S — CID 156569938

IUPAC5-[5-[2-[2-(5-ethyl-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]-2-fluorophenol
SMILESCCN1CCN(CCNc2nccc(-c3c(-c4ccc(F)c(O)c4)nc4occn34)n2)S1
InChIInChI=1S/C21H22FN7O2S/c1-2-27-9-10-28(32-27)8-7-24-20-23-6-5-16(25-20)19-18(26-21-29(19)11-12-31-21)14-3-4-15(22)17(30)13-14/h3-6,11-13,30H,2,7-10H2,1H3,(H,23,24,25)
InChIKeyVSKLDIZCGZCUSG-UHFFFAOYSA-N
MW455.52 g/mol
LogP3.51
Rot. Bonds7

About 5-[5-[2-[2-(5-ethyl-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]-2-fluorophenol

5-[5-[2-[2-(5-ethyl-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]-2-fluorophenol (PubChem CID 156569938) has the molecular formula C21H22FN7O2S and a molecular weight of 455.52 g/mol. Its IUPAC name is 5-[5-[2-[2-(5-ethyl-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]-2-fluorophenol.

Molecular Properties

Compound Name5-[5-[2-[2-(5-ethyl-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]-2-fluorophenol
PubChem CID156569938
Molecular FormulaC21H22FN7O2S
Molecular Weight455.52 g/mol
Exact Mass455.15
IUPAC Name5-[5-[2-[2-(5-ethyl-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]-2-fluorophenol
SMILESCCN1CCN(CCNc2nccc(-c3c(-c4ccc(F)c(O)c4)nc4occn34)n2)S1
InChIInChI=1S/C21H22FN7O2S/c1-2-27-9-10-28(32-27)8-7-24-20-23-6-5-16(25-20)19-18(26-21-29(19)11-12-31-21)14-3-4-15(22)17(30)13-14/h3-6,11-13,30H,2,7-10H2,1H3,(H,23,24,25)
InChIKeyVSKLDIZCGZCUSG-UHFFFAOYSA-N
XLogP3.51
TPSA94.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-[2-(5-ethyl-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]-2-fluorophenol?
The IUPAC name of 5-[5-[2-[2-(5-ethyl-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]-2-fluorophenol (CID 156569938) is 5-[5-[2-[2-(5-ethyl-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]-2-fluorophenol.
What is the SMILES notation for 5-[5-[2-[2-(5-ethyl-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]-2-fluorophenol?
The canonical SMILES for 5-[5-[2-[2-(5-ethyl-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]-2-fluorophenol is CCN1CCN(CCNc2nccc(-c3c(-c4ccc(F)c(O)c4)nc4occn34)n2)S1.
What is the InChIKey of 5-[5-[2-[2-(5-ethyl-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]-2-fluorophenol?
The InChIKey is VSKLDIZCGZCUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O2S/c1-2-27-9-10-28(32-27)8-7-24-20-23-6-5-16(25-20)19-18(26-21-29(19)11-12-31-21)14-3-4-15(22)17(30)13-14/h3-6,11-13,30H,2,7-10H2,1H3,(H,23,24,25).
What are the key properties of 5-[5-[2-[2-(5-ethyl-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]-2-fluorophenol?
5-[5-[2-[2-(5-ethyl-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]-2-fluorophenol has a molecular weight of 455.52 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2-[2-(5-ethyl-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]-2-fluorophenol is sourced from PubChem (CID 156569938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).