N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methylpropyl)-2-phenoxypropanamide

C21H22FN3O2S — CID 25061408

IUPACN-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methylpropyl)-2-phenoxypropanamide
SMILESCC(C)CN(C(=O)C(C)Oc1ccccc1)c1nnc(-c2cccc(F)c2)s1
InChIInChI=1S/C21H22FN3O2S/c1-14(2)13-25(20(26)15(3)27-18-10-5-4-6-11-18)21-24-23-19(28-21)16-8-7-9-17(22)12-16/h4-12,14-15H,13H2,1-3H3
InChIKeyRSHWUTQANWFTEX-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.80
Rot. Bonds7

About N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methylpropyl)-2-phenoxypropanamide

N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methylpropyl)-2-phenoxypropanamide (PubChem CID 25061408) has the molecular formula C21H22FN3O2S and a molecular weight of 399.49 g/mol. Its IUPAC name is N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methylpropyl)-2-phenoxypropanamide.

Molecular Properties

Compound NameN-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methylpropyl)-2-phenoxypropanamide
PubChem CID25061408
Molecular FormulaC21H22FN3O2S
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC NameN-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methylpropyl)-2-phenoxypropanamide
SMILESCC(C)CN(C(=O)C(C)Oc1ccccc1)c1nnc(-c2cccc(F)c2)s1
InChIInChI=1S/C21H22FN3O2S/c1-14(2)13-25(20(26)15(3)27-18-10-5-4-6-11-18)21-24-23-19(28-21)16-8-7-9-17(22)12-16/h4-12,14-15H,13H2,1-3H3
InChIKeyRSHWUTQANWFTEX-UHFFFAOYSA-N
XLogP4.80
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methylpropyl)pentanamide
CID 3230641
N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N,2-dimethylpropanamide
CID 1444827
N-butyl-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 3230629
N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-2-methyl-N-(2-methylpropyl)propanamide
CID 1451637
N-(2-methylpropyl)-2-phenoxy-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 1451737
2-[3-(3-fluorophenyl)phenoxy]propanoic acid
CID 82044897
2-(3-fluorophenoxy)-N-phenyl-N-prop-2-enylpropanamide
CID 78852544
N-butyl-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide
CID 70685212
(2S)-2-(4-fluorophenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 92546674
(2R)-2-phenoxy-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 99644111
2-[2-(3-fluorophenoxy)propanoyl-methylamino]propanoic acid
CID 62626189
N-(2-methylpropyl)-3-phenyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 1451731

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methylpropyl)-2-phenoxypropanamide?
The IUPAC name of N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methylpropyl)-2-phenoxypropanamide (CID 25061408) is N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methylpropyl)-2-phenoxypropanamide.
What is the SMILES notation for N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methylpropyl)-2-phenoxypropanamide?
The canonical SMILES for N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methylpropyl)-2-phenoxypropanamide is CC(C)CN(C(=O)C(C)Oc1ccccc1)c1nnc(-c2cccc(F)c2)s1.
What is the InChIKey of N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methylpropyl)-2-phenoxypropanamide?
The InChIKey is RSHWUTQANWFTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2S/c1-14(2)13-25(20(26)15(3)27-18-10-5-4-6-11-18)21-24-23-19(28-21)16-8-7-9-17(22)12-16/h4-12,14-15H,13H2,1-3H3.
What are the key properties of N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methylpropyl)-2-phenoxypropanamide?
N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methylpropyl)-2-phenoxypropanamide has a molecular weight of 399.49 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methylpropyl)-2-phenoxypropanamide is sourced from PubChem (CID 25061408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).