2-[[5-chloro-1-(difluoromethyl)-1,3,4-thiadiazol-1-ium-2-yl]oxy]-N-(4-fluorophenyl)-N-propan-2-ylacetamide

C14H14ClF3N3O2S+ — CID 162568255

IUPAC2-[[5-chloro-1-(difluoromethyl)-1,3,4-thiadiazol-1-ium-2-yl]oxy]-N-(4-fluorophenyl)-N-propan-2-ylacetamide
SMILESCC(C)N(C(=O)COc1nnc(Cl)[s+]1C(F)F)c1ccc(F)cc1
InChIInChI=1S/C14H14ClF3N3O2S/c1-8(2)21(10-5-3-9(16)4-6-10)11(22)7-23-14-20-19-12(15)24(14)13(17)18/h3-6,8,13H,7H2,1-2H3/q+1
InChIKeySOCCITWABXNGSC-UHFFFAOYSA-N
MW380.80 g/mol
LogP4.23
Rot. Bonds6

About 2-[[5-chloro-1-(difluoromethyl)-1,3,4-thiadiazol-1-ium-2-yl]oxy]-N-(4-fluorophenyl)-N-propan-2-ylacetamide

2-[[5-chloro-1-(difluoromethyl)-1,3,4-thiadiazol-1-ium-2-yl]oxy]-N-(4-fluorophenyl)-N-propan-2-ylacetamide (PubChem CID 162568255) has the molecular formula C14H14ClF3N3O2S+ and a molecular weight of 380.80 g/mol. Its IUPAC name is 2-[[5-chloro-1-(difluoromethyl)-1,3,4-thiadiazol-1-ium-2-yl]oxy]-N-(4-fluorophenyl)-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[[5-chloro-1-(difluoromethyl)-1,3,4-thiadiazol-1-ium-2-yl]oxy]-N-(4-fluorophenyl)-N-propan-2-ylacetamide
PubChem CID162568255
Molecular FormulaC14H14ClF3N3O2S+
Molecular Weight380.80 g/mol
Exact Mass380.04
IUPAC Name2-[[5-chloro-1-(difluoromethyl)-1,3,4-thiadiazol-1-ium-2-yl]oxy]-N-(4-fluorophenyl)-N-propan-2-ylacetamide
SMILESCC(C)N(C(=O)COc1nnc(Cl)[s+]1C(F)F)c1ccc(F)cc1
InChIInChI=1S/C14H14ClF3N3O2S/c1-8(2)21(10-5-3-9(16)4-6-10)11(22)7-23-14-20-19-12(15)24(14)13(17)18/h3-6,8,13H,7H2,1-2H3/q+1
InChIKeySOCCITWABXNGSC-UHFFFAOYSA-N
XLogP4.23
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.80
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-fluoro-N-propan-2-ylanilino)-2-oxoethyl] acetate
CID 10220637
N-(4-fluoro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-2-hydroxy-N-propan-2-ylacetamide
CID 169440701
N-(4-fluorophenyl)-N-propan-2-ylpropanamide
CID 18339665
sodium;N-(4-fluorophenyl)-N-propan-2-yl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]acetamide;hydride
CID 173247368
2-(1,3-benzothiazol-2-yloxy)-N-(4-fluorophenyl)-N-propan-2-ylacetamide
CID 139069972
ethyl N-(4-fluorophenyl)-N-propan-2-ylcarbamate
CID 117061413
2-(2,4-difluorophenoxy)-N-phenyl-N-propan-2-ylacetamide
CID 78790507
2-[4-fluoro-2,6-bis(hydroxymethyl)phenoxy]-N-phenyl-N-propan-2-ylacetamide
CID 112788150
N-(4-chlorophenyl)-2-[(3-chloro-1,2,4-thiadiazol-5-yl)oxy]-N-propan-2-ylacetamide
CID 14555397
N-(4-fluorophenyl)-N-(1-methylsulfonylethyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]acetamide
CID 70138533
N-(4-fluorophenyl)-N-propan-2-ylacetamide;bis(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 88710742
2-(2-formylphenoxy)-N-phenyl-N-propan-2-ylacetamide
CID 54857035

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-1-(difluoromethyl)-1,3,4-thiadiazol-1-ium-2-yl]oxy]-N-(4-fluorophenyl)-N-propan-2-ylacetamide?
The IUPAC name of 2-[[5-chloro-1-(difluoromethyl)-1,3,4-thiadiazol-1-ium-2-yl]oxy]-N-(4-fluorophenyl)-N-propan-2-ylacetamide (CID 162568255) is 2-[[5-chloro-1-(difluoromethyl)-1,3,4-thiadiazol-1-ium-2-yl]oxy]-N-(4-fluorophenyl)-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[[5-chloro-1-(difluoromethyl)-1,3,4-thiadiazol-1-ium-2-yl]oxy]-N-(4-fluorophenyl)-N-propan-2-ylacetamide?
The canonical SMILES for 2-[[5-chloro-1-(difluoromethyl)-1,3,4-thiadiazol-1-ium-2-yl]oxy]-N-(4-fluorophenyl)-N-propan-2-ylacetamide is CC(C)N(C(=O)COc1nnc(Cl)[s+]1C(F)F)c1ccc(F)cc1.
What is the InChIKey of 2-[[5-chloro-1-(difluoromethyl)-1,3,4-thiadiazol-1-ium-2-yl]oxy]-N-(4-fluorophenyl)-N-propan-2-ylacetamide?
The InChIKey is SOCCITWABXNGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3N3O2S/c1-8(2)21(10-5-3-9(16)4-6-10)11(22)7-23-14-20-19-12(15)24(14)13(17)18/h3-6,8,13H,7H2,1-2H3/q+1.
What are the key properties of 2-[[5-chloro-1-(difluoromethyl)-1,3,4-thiadiazol-1-ium-2-yl]oxy]-N-(4-fluorophenyl)-N-propan-2-ylacetamide?
2-[[5-chloro-1-(difluoromethyl)-1,3,4-thiadiazol-1-ium-2-yl]oxy]-N-(4-fluorophenyl)-N-propan-2-ylacetamide has a molecular weight of 380.80 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-1-(difluoromethyl)-1,3,4-thiadiazol-1-ium-2-yl]oxy]-N-(4-fluorophenyl)-N-propan-2-ylacetamide is sourced from PubChem (CID 162568255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).