1-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]propane-2-thione

C21H14F3N3O2S — CID 58067469

IUPAC1-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]propane-2-thione
SMILESFC(F)(F)Oc1ccc(CC(=S)Cc2cc(-c3nc4ncccc4o3)ccn2)cc1
InChIInChI=1S/C21H14F3N3O2S/c22-21(23,24)29-16-5-3-13(4-6-16)10-17(30)12-15-11-14(7-9-25-15)20-27-19-18(28-20)2-1-8-26-19/h1-9,11H,10,12H2
InChIKeyCKTQJIPLQYXGGO-UHFFFAOYSA-N
MW429.42 g/mol
LogP5.34
Rot. Bonds6

About 1-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]propane-2-thione

1-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]propane-2-thione (PubChem CID 58067469) has the molecular formula C21H14F3N3O2S and a molecular weight of 429.42 g/mol. Its IUPAC name is 1-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]propane-2-thione.

Molecular Properties

Compound Name1-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]propane-2-thione
PubChem CID58067469
Molecular FormulaC21H14F3N3O2S
Molecular Weight429.42 g/mol
Exact Mass429.08
IUPAC Name1-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]propane-2-thione
SMILESFC(F)(F)Oc1ccc(CC(=S)Cc2cc(-c3nc4ncccc4o3)ccn2)cc1
InChIInChI=1S/C21H14F3N3O2S/c22-21(23,24)29-16-5-3-13(4-6-16)10-17(30)12-15-11-14(7-9-25-15)20-27-19-18(28-20)2-1-8-26-19/h1-9,11H,10,12H2
InChIKeyCKTQJIPLQYXGGO-UHFFFAOYSA-N
XLogP5.34
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.42
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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1-Heptanone, 1-oxazolo[4,5-b]pyridin-2-yl-7-phenyl-
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3-[4-(Benzyloxy)phenyl]-1-{pyrido[2,3-d][1,3]oxazol-2-yl}propan-1-one
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CID 122390213
3-(Oxazolo[4,5-b]pyridin-2-yl)aniline
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CID 1971814
1-Oxazolo[4,5-B]pyridin-2-YL-1-dodecanone
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1-[1,3]Oxazolo[4,5-b]pyridin-2-yloctan-1-one
CID 22486174
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Frequently Asked Questions

What is the IUPAC name of 1-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]propane-2-thione?
The IUPAC name of 1-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]propane-2-thione (CID 58067469) is 1-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]propane-2-thione.
What is the SMILES notation for 1-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]propane-2-thione?
The canonical SMILES for 1-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]propane-2-thione is FC(F)(F)Oc1ccc(CC(=S)Cc2cc(-c3nc4ncccc4o3)ccn2)cc1.
What is the InChIKey of 1-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]propane-2-thione?
The InChIKey is CKTQJIPLQYXGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O2S/c22-21(23,24)29-16-5-3-13(4-6-16)10-17(30)12-15-11-14(7-9-25-15)20-27-19-18(28-20)2-1-8-26-19/h1-9,11H,10,12H2.
What are the key properties of 1-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]propane-2-thione?
1-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]propane-2-thione has a molecular weight of 429.42 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]propane-2-thione is sourced from PubChem (CID 58067469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).