[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone

C15H14F3N3O2S — CID 99619402

IUPAC[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(-c2n[nH]c(=S)o2)cc1)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C15H14F3N3O2S/c16-15(17,18)11-5-7-21(8-6-11)13(22)10-3-1-9(2-4-10)12-19-20-14(24)23-12/h1-4,11H,5-8H2,(H,20,24)
InChIKeyDIASNZGIKFBTQD-UHFFFAOYSA-N
MW357.36 g/mol
LogP3.81
Rot. Bonds2

About [4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone

[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone (PubChem CID 99619402) has the molecular formula C15H14F3N3O2S and a molecular weight of 357.36 g/mol. Its IUPAC name is [4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone
PubChem CID99619402
Molecular FormulaC15H14F3N3O2S
Molecular Weight357.36 g/mol
Exact Mass357.08
IUPAC Name[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(-c2n[nH]c(=S)o2)cc1)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C15H14F3N3O2S/c16-15(17,18)11-5-7-21(8-6-11)13(22)10-3-1-9(2-4-10)12-19-20-14(24)23-12/h1-4,11H,5-8H2,(H,20,24)
InChIKeyDIASNZGIKFBTQD-UHFFFAOYSA-N
XLogP3.81
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone?
The IUPAC name of [4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone (CID 99619402) is [4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone?
The canonical SMILES for [4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone is O=C(c1ccc(-c2n[nH]c(=S)o2)cc1)N1CCC(C(F)(F)F)CC1.
What is the InChIKey of [4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone?
The InChIKey is DIASNZGIKFBTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O2S/c16-15(17,18)11-5-7-21(8-6-11)13(22)10-3-1-9(2-4-10)12-19-20-14(24)23-12/h1-4,11H,5-8H2,(H,20,24).
What are the key properties of [4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone?
[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone has a molecular weight of 357.36 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 99619402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).