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

C17H20F5N3O2S — CID 18326149

IUPACN-ethyl-2-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,5,5-trimethylcyclohexa-1,3-dien-1-yl)acetamide
SMILESCCN(C(=O)COc1nnc(C(F)(F)C(F)(F)F)s1)C1=CC(C)=CC(C)(C)C1
InChIInChI=1S/C17H20F5N3O2S/c1-5-25(11-6-10(2)7-15(3,4)8-11)12(26)9-27-14-24-23-13(28-14)16(18,19)17(20,21)22/h6-7H,5,8-9H2,1-4H3
InChIKeyUIXIFCZBMPMHID-UHFFFAOYSA-N
MW425.42 g/mol
LogP4.68
Rot. Bonds6

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

N-ethyl-2-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,5,5-trimethylcyclohexa-1,3-dien-1-yl)acetamide (PubChem CID 18326149) has the molecular formula C17H20F5N3O2S and a molecular weight of 425.42 g/mol. Its IUPAC name is N-ethyl-2-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,5,5-trimethylcyclohexa-1,3-dien-1-yl)acetamide.

Molecular Properties

Compound NameN-ethyl-2-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,5,5-trimethylcyclohexa-1,3-dien-1-yl)acetamide
PubChem CID18326149
Molecular FormulaC17H20F5N3O2S
Molecular Weight425.42 g/mol
Exact Mass425.12
IUPAC NameN-ethyl-2-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,5,5-trimethylcyclohexa-1,3-dien-1-yl)acetamide
SMILESCCN(C(=O)COc1nnc(C(F)(F)C(F)(F)F)s1)C1=CC(C)=CC(C)(C)C1
InChIInChI=1S/C17H20F5N3O2S/c1-5-25(11-6-10(2)7-15(3,4)8-11)12(26)9-27-14-24-23-13(28-14)16(18,19)17(20,21)22/h6-7H,5,8-9H2,1-4H3
InChIKeyUIXIFCZBMPMHID-UHFFFAOYSA-N
XLogP4.68
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,5,5-trimethylcyclohexa-1,3-dien-1-yl)acetamide?
The IUPAC name of N-ethyl-2-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,5,5-trimethylcyclohexa-1,3-dien-1-yl)acetamide (CID 18326149) is N-ethyl-2-[[5-(1,1,2,2,2-pentafluoroethyl)-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-ethyl-2-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,5,5-trimethylcyclohexa-1,3-dien-1-yl)acetamide?
The canonical SMILES for N-ethyl-2-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,5,5-trimethylcyclohexa-1,3-dien-1-yl)acetamide is CCN(C(=O)COc1nnc(C(F)(F)C(F)(F)F)s1)C1=CC(C)=CC(C)(C)C1.
What is the InChIKey of N-ethyl-2-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,5,5-trimethylcyclohexa-1,3-dien-1-yl)acetamide?
The InChIKey is UIXIFCZBMPMHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F5N3O2S/c1-5-25(11-6-10(2)7-15(3,4)8-11)12(26)9-27-14-24-23-13(28-14)16(18,19)17(20,21)22/h6-7H,5,8-9H2,1-4H3.
What are the key properties of N-ethyl-2-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,5,5-trimethylcyclohexa-1,3-dien-1-yl)acetamide?
N-ethyl-2-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,5,5-trimethylcyclohexa-1,3-dien-1-yl)acetamide has a molecular weight of 425.42 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,5,5-trimethylcyclohexa-1,3-dien-1-yl)acetamide is sourced from PubChem (CID 18326149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).