N-(2-methoxyethyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,5,5-trimethylcyclohexa-1,3-dien-1-yl)acetamide

C17H22F3N3O3S — CID 18326137

IUPACN-(2-methoxyethyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,5,5-trimethylcyclohexa-1,3-dien-1-yl)acetamide
SMILESCOCCN(C(=O)COc1nnc(C(F)(F)F)s1)C1=CC(C)=CC(C)(C)C1
InChIInChI=1S/C17H22F3N3O3S/c1-11-7-12(9-16(2,3)8-11)23(5-6-25-4)13(24)10-26-15-22-21-14(27-15)17(18,19)20/h7-8H,5-6,9-10H2,1-4H3
InChIKeyZAZRSHCREXWDLJ-UHFFFAOYSA-N
MW405.44 g/mol
LogP3.67
Rot. Bonds7

About N-(2-methoxyethyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,5,5-trimethylcyclohexa-1,3-dien-1-yl)acetamide

N-(2-methoxyethyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,5,5-trimethylcyclohexa-1,3-dien-1-yl)acetamide (PubChem CID 18326137) has the molecular formula C17H22F3N3O3S and a molecular weight of 405.44 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,5,5-trimethylcyclohexa-1,3-dien-1-yl)acetamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,5,5-trimethylcyclohexa-1,3-dien-1-yl)acetamide
PubChem CID18326137
Molecular FormulaC17H22F3N3O3S
Molecular Weight405.44 g/mol
Exact Mass405.13
IUPAC NameN-(2-methoxyethyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,5,5-trimethylcyclohexa-1,3-dien-1-yl)acetamide
SMILESCOCCN(C(=O)COc1nnc(C(F)(F)F)s1)C1=CC(C)=CC(C)(C)C1
InChIInChI=1S/C17H22F3N3O3S/c1-11-7-12(9-16(2,3)8-11)23(5-6-25-4)13(24)10-26-15-22-21-14(27-15)17(18,19)20/h7-8H,5-6,9-10H2,1-4H3
InChIKeyZAZRSHCREXWDLJ-UHFFFAOYSA-N
XLogP3.67
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,5,5-trimethylcyclohexa-1,3-dien-1-yl)acetamide?
The IUPAC name of N-(2-methoxyethyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,5,5-trimethylcyclohexa-1,3-dien-1-yl)acetamide (CID 18326137) is N-(2-methoxyethyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,5,5-trimethylcyclohexa-1,3-dien-1-yl)acetamide.
What is the SMILES notation for N-(2-methoxyethyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,5,5-trimethylcyclohexa-1,3-dien-1-yl)acetamide?
The canonical SMILES for N-(2-methoxyethyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,5,5-trimethylcyclohexa-1,3-dien-1-yl)acetamide is COCCN(C(=O)COc1nnc(C(F)(F)F)s1)C1=CC(C)=CC(C)(C)C1.
What is the InChIKey of N-(2-methoxyethyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,5,5-trimethylcyclohexa-1,3-dien-1-yl)acetamide?
The InChIKey is ZAZRSHCREXWDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O3S/c1-11-7-12(9-16(2,3)8-11)23(5-6-25-4)13(24)10-26-15-22-21-14(27-15)17(18,19)20/h7-8H,5-6,9-10H2,1-4H3.
What are the key properties of N-(2-methoxyethyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,5,5-trimethylcyclohexa-1,3-dien-1-yl)acetamide?
N-(2-methoxyethyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,5,5-trimethylcyclohexa-1,3-dien-1-yl)acetamide has a molecular weight of 405.44 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,5,5-trimethylcyclohexa-1,3-dien-1-yl)acetamide is sourced from PubChem (CID 18326137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).