4-phenoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide

C13H12F3N3O2S — CID 3392495

IUPAC4-phenoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESO=C(CCCOc1ccccc1)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C13H12F3N3O2S/c14-13(15,16)11-18-19-12(22-11)17-10(20)7-4-8-21-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,17,19,20)
InChIKeyLRISNKRSUOODCM-UHFFFAOYSA-N
MW331.32 g/mol
LogP3.35
Rot. Bonds6

About 4-phenoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide

4-phenoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 3392495) has the molecular formula C13H12F3N3O2S and a molecular weight of 331.32 g/mol. Its IUPAC name is 4-phenoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name4-phenoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID3392495
Molecular FormulaC13H12F3N3O2S
Molecular Weight331.32 g/mol
Exact Mass331.06
IUPAC Name4-phenoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESO=C(CCCOc1ccccc1)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C13H12F3N3O2S/c14-13(15,16)11-18-19-12(22-11)17-10(20)7-4-8-21-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,17,19,20)
InChIKeyLRISNKRSUOODCM-UHFFFAOYSA-N
XLogP3.35
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-phenoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of 4-phenoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide (CID 3392495) is 4-phenoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for 4-phenoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for 4-phenoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide is O=C(CCCOc1ccccc1)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of 4-phenoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is LRISNKRSUOODCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2S/c14-13(15,16)11-18-19-12(22-11)17-10(20)7-4-8-21-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,17,19,20).
What are the key properties of 4-phenoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
4-phenoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 331.32 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 3392495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).