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

C15H18F3N3O2S — CID 18326151

IUPACN-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,5,5-trimethylcyclohexa-1,3-dien-1-yl)acetamide
SMILESCC1=CC(C)(C)CC(N(C)C(=O)COc2nnc(C(F)(F)F)s2)=C1
InChIInChI=1S/C15H18F3N3O2S/c1-9-5-10(7-14(2,3)6-9)21(4)11(22)8-23-13-20-19-12(24-13)15(16,17)18/h5-6H,7-8H2,1-4H3
InChIKeyJCKUIPZYYUODDI-UHFFFAOYSA-N
MW361.39 g/mol
LogP3.65
Rot. Bonds4

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

N-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,5,5-trimethylcyclohexa-1,3-dien-1-yl)acetamide (PubChem CID 18326151) has the molecular formula C15H18F3N3O2S and a molecular weight of 361.39 g/mol. Its IUPAC name is N-methyl-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-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,5,5-trimethylcyclohexa-1,3-dien-1-yl)acetamide
PubChem CID18326151
Molecular FormulaC15H18F3N3O2S
Molecular Weight361.39 g/mol
Exact Mass361.11
IUPAC NameN-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,5,5-trimethylcyclohexa-1,3-dien-1-yl)acetamide
SMILESCC1=CC(C)(C)CC(N(C)C(=O)COc2nnc(C(F)(F)F)s2)=C1
InChIInChI=1S/C15H18F3N3O2S/c1-9-5-10(7-14(2,3)6-9)21(4)11(22)8-23-13-20-19-12(24-13)15(16,17)18/h5-6H,7-8H2,1-4H3
InChIKeyJCKUIPZYYUODDI-UHFFFAOYSA-N
XLogP3.65
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-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-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,5,5-trimethylcyclohexa-1,3-dien-1-yl)acetamide (CID 18326151) is N-methyl-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-methyl-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-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,5,5-trimethylcyclohexa-1,3-dien-1-yl)acetamide is CC1=CC(C)(C)CC(N(C)C(=O)COc2nnc(C(F)(F)F)s2)=C1.
What is the InChIKey of N-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,5,5-trimethylcyclohexa-1,3-dien-1-yl)acetamide?
The InChIKey is JCKUIPZYYUODDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O2S/c1-9-5-10(7-14(2,3)6-9)21(4)11(22)8-23-13-20-19-12(24-13)15(16,17)18/h5-6H,7-8H2,1-4H3.
What are the key properties of N-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,5,5-trimethylcyclohexa-1,3-dien-1-yl)acetamide?
N-methyl-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 361.39 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-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 18326151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).