N-(3-ethynylphenyl)-2-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C18H11F3N4O2S — CID 2746575

IUPACN-(3-ethynylphenyl)-2-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESC#Cc1cccc(NC(=O)CSc2nnc(-c3ccc(C(F)(F)F)cn3)o2)c1
InChIInChI=1S/C18H11F3N4O2S/c1-2-11-4-3-5-13(8-11)23-15(26)10-28-17-25-24-16(27-17)14-7-6-12(9-22-14)18(19,20)21/h1,3-9H,10H2,(H,23,26)
InChIKeyDLRMNQIFJNGPLV-UHFFFAOYSA-N
MW404.37 g/mol
LogP3.86
Rot. Bonds5

About N-(3-ethynylphenyl)-2-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-(3-ethynylphenyl)-2-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 2746575) has the molecular formula C18H11F3N4O2S and a molecular weight of 404.37 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-2-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-2-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID2746575
Molecular FormulaC18H11F3N4O2S
Molecular Weight404.37 g/mol
Exact Mass404.06
IUPAC NameN-(3-ethynylphenyl)-2-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESC#Cc1cccc(NC(=O)CSc2nnc(-c3ccc(C(F)(F)F)cn3)o2)c1
InChIInChI=1S/C18H11F3N4O2S/c1-2-11-4-3-5-13(8-11)23-15(26)10-28-17-25-24-16(27-17)14-7-6-12(9-22-14)18(19,20)21/h1,3-9H,10H2,(H,23,26)
InChIKeyDLRMNQIFJNGPLV-UHFFFAOYSA-N
XLogP3.86
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-2-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-ethynylphenyl)-2-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 2746575) is N-(3-ethynylphenyl)-2-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-ethynylphenyl)-2-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-ethynylphenyl)-2-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is C#Cc1cccc(NC(=O)CSc2nnc(-c3ccc(C(F)(F)F)cn3)o2)c1.
What is the InChIKey of N-(3-ethynylphenyl)-2-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is DLRMNQIFJNGPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N4O2S/c1-2-11-4-3-5-13(8-11)23-15(26)10-28-17-25-24-16(27-17)14-7-6-12(9-22-14)18(19,20)21/h1,3-9H,10H2,(H,23,26).
What are the key properties of N-(3-ethynylphenyl)-2-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-(3-ethynylphenyl)-2-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 404.37 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-2-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2746575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).