N-[1-[5-[3-bromo-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2-(4-ethylphenyl)ethyl]acetamide

C21H19BrF3N3OS — CID 158146815

IUPACN-[1-[5-[3-bromo-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2-(4-ethylphenyl)ethyl]acetamide
SMILESCCc1ccc(CC(NC(C)=O)c2nnc(-c3cc(Br)cc(C(F)(F)F)c3)s2)cc1
InChIInChI=1S/C21H19BrF3N3OS/c1-3-13-4-6-14(7-5-13)8-18(26-12(2)29)20-28-27-19(30-20)15-9-16(21(23,24)25)11-17(22)10-15/h4-7,9-11,18H,3,8H2,1-2H3,(H,26,29)
InChIKeyPTSAUJOHVTZDKY-UHFFFAOYSA-N
MW498.37 g/mol
LogP5.97
Rot. Bonds6

About N-[1-[5-[3-bromo-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2-(4-ethylphenyl)ethyl]acetamide

N-[1-[5-[3-bromo-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2-(4-ethylphenyl)ethyl]acetamide (PubChem CID 158146815) has the molecular formula C21H19BrF3N3OS and a molecular weight of 498.37 g/mol. Its IUPAC name is N-[1-[5-[3-bromo-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2-(4-ethylphenyl)ethyl]acetamide.

Molecular Properties

Compound NameN-[1-[5-[3-bromo-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2-(4-ethylphenyl)ethyl]acetamide
PubChem CID158146815
Molecular FormulaC21H19BrF3N3OS
Molecular Weight498.37 g/mol
Exact Mass497.04
IUPAC NameN-[1-[5-[3-bromo-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2-(4-ethylphenyl)ethyl]acetamide
SMILESCCc1ccc(CC(NC(C)=O)c2nnc(-c3cc(Br)cc(C(F)(F)F)c3)s2)cc1
InChIInChI=1S/C21H19BrF3N3OS/c1-3-13-4-6-14(7-5-13)8-18(26-12(2)29)20-28-27-19(30-20)15-9-16(21(23,24)25)11-17(22)10-15/h4-7,9-11,18H,3,8H2,1-2H3,(H,26,29)
InChIKeyPTSAUJOHVTZDKY-UHFFFAOYSA-N
XLogP5.97
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.37
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[3-bromo-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2-(4-ethylphenyl)ethyl]acetamide?
The IUPAC name of N-[1-[5-[3-bromo-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2-(4-ethylphenyl)ethyl]acetamide (CID 158146815) is N-[1-[5-[3-bromo-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2-(4-ethylphenyl)ethyl]acetamide.
What is the SMILES notation for N-[1-[5-[3-bromo-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2-(4-ethylphenyl)ethyl]acetamide?
The canonical SMILES for N-[1-[5-[3-bromo-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2-(4-ethylphenyl)ethyl]acetamide is CCc1ccc(CC(NC(C)=O)c2nnc(-c3cc(Br)cc(C(F)(F)F)c3)s2)cc1.
What is the InChIKey of N-[1-[5-[3-bromo-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2-(4-ethylphenyl)ethyl]acetamide?
The InChIKey is PTSAUJOHVTZDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrF3N3OS/c1-3-13-4-6-14(7-5-13)8-18(26-12(2)29)20-28-27-19(30-20)15-9-16(21(23,24)25)11-17(22)10-15/h4-7,9-11,18H,3,8H2,1-2H3,(H,26,29).
What are the key properties of N-[1-[5-[3-bromo-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2-(4-ethylphenyl)ethyl]acetamide?
N-[1-[5-[3-bromo-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2-(4-ethylphenyl)ethyl]acetamide has a molecular weight of 498.37 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[3-bromo-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2-(4-ethylphenyl)ethyl]acetamide is sourced from PubChem (CID 158146815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).