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

C16H18F5N3O2S — CID 15540410

IUPACN-methyl-2-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide
SMILESCC1=CC(N(C)C(=O)COc2nnc(C(F)(F)C(F)(F)F)s2)=CC(C)(C)C1
InChIInChI=1S/C16H18F5N3O2S/c1-9-5-10(7-14(2,3)6-9)24(4)11(25)8-26-13-23-22-12(27-13)15(17,18)16(19,20)21/h5,7H,6,8H2,1-4H3
InChIKeyOKBGVDLWEAEQDX-UHFFFAOYSA-N
MW411.40 g/mol
LogP4.29
Rot. Bonds5

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

N-methyl-2-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide (PubChem CID 15540410) has the molecular formula C16H18F5N3O2S and a molecular weight of 411.40 g/mol. Its IUPAC name is N-methyl-2-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide.

Molecular Properties

Compound NameN-methyl-2-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide
PubChem CID15540410
Molecular FormulaC16H18F5N3O2S
Molecular Weight411.40 g/mol
Exact Mass411.10
IUPAC NameN-methyl-2-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide
SMILESCC1=CC(N(C)C(=O)COc2nnc(C(F)(F)C(F)(F)F)s2)=CC(C)(C)C1
InChIInChI=1S/C16H18F5N3O2S/c1-9-5-10(7-14(2,3)6-9)24(4)11(25)8-26-13-23-22-12(27-13)15(17,18)16(19,20)21/h5,7H,6,8H2,1-4H3
InChIKeyOKBGVDLWEAEQDX-UHFFFAOYSA-N
XLogP4.29
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-methyl-2-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide?
The IUPAC name of N-methyl-2-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide (CID 15540410) is N-methyl-2-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide.
What is the SMILES notation for N-methyl-2-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide?
The canonical SMILES for N-methyl-2-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide is CC1=CC(N(C)C(=O)COc2nnc(C(F)(F)C(F)(F)F)s2)=CC(C)(C)C1.
What is the InChIKey of N-methyl-2-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide?
The InChIKey is OKBGVDLWEAEQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F5N3O2S/c1-9-5-10(7-14(2,3)6-9)24(4)11(25)8-26-13-23-22-12(27-13)15(17,18)16(19,20)21/h5,7H,6,8H2,1-4H3.
What are the key properties of N-methyl-2-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide?
N-methyl-2-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide has a molecular weight of 411.40 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide is sourced from PubChem (CID 15540410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).