5-tert-butyl-2-[(1R)-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1,3-oxazole

C15H17F3N2OS — CID 97220292

IUPAC5-tert-butyl-2-[(1R)-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1,3-oxazole
SMILESC[C@@H](Sc1ccc(C(F)(F)F)cn1)c1ncc(C(C)(C)C)o1
InChIInChI=1S/C15H17F3N2OS/c1-9(13-20-8-11(21-13)14(2,3)4)22-12-6-5-10(7-19-12)15(16,17)18/h5-9H,1-4H3/t9-/m1/s1
InChIKeyRSRWECFVFMFASD-SECBINFHSA-N
MW330.38 g/mol
LogP5.24
Rot. Bonds3

About 5-tert-butyl-2-[(1R)-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1,3-oxazole

5-tert-butyl-2-[(1R)-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1,3-oxazole (PubChem CID 97220292) has the molecular formula C15H17F3N2OS and a molecular weight of 330.38 g/mol. Its IUPAC name is 5-tert-butyl-2-[(1R)-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1,3-oxazole.

Molecular Properties

Compound Name5-tert-butyl-2-[(1R)-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1,3-oxazole
PubChem CID97220292
Molecular FormulaC15H17F3N2OS
Molecular Weight330.38 g/mol
Exact Mass330.10
IUPAC Name5-tert-butyl-2-[(1R)-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1,3-oxazole
SMILESC[C@@H](Sc1ccc(C(F)(F)F)cn1)c1ncc(C(C)(C)C)o1
InChIInChI=1S/C15H17F3N2OS/c1-9(13-20-8-11(21-13)14(2,3)4)22-12-6-5-10(7-19-12)15(16,17)18/h5-9H,1-4H3/t9-/m1/s1
InChIKeyRSRWECFVFMFASD-SECBINFHSA-N
XLogP5.24
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.38
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[(1R)-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1,3-oxazole?
The IUPAC name of 5-tert-butyl-2-[(1R)-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1,3-oxazole (CID 97220292) is 5-tert-butyl-2-[(1R)-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1,3-oxazole.
What is the SMILES notation for 5-tert-butyl-2-[(1R)-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1,3-oxazole?
The canonical SMILES for 5-tert-butyl-2-[(1R)-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1,3-oxazole is C[C@@H](Sc1ccc(C(F)(F)F)cn1)c1ncc(C(C)(C)C)o1.
What is the InChIKey of 5-tert-butyl-2-[(1R)-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1,3-oxazole?
The InChIKey is RSRWECFVFMFASD-SECBINFHSA-N. The full InChI is InChI=1S/C15H17F3N2OS/c1-9(13-20-8-11(21-13)14(2,3)4)22-12-6-5-10(7-19-12)15(16,17)18/h5-9H,1-4H3/t9-/m1/s1.
What are the key properties of 5-tert-butyl-2-[(1R)-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1,3-oxazole?
5-tert-butyl-2-[(1R)-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1,3-oxazole has a molecular weight of 330.38 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[(1R)-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1,3-oxazole is sourced from PubChem (CID 97220292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).