4-tert-butyl-N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide

C11H15ClF3N3OS — CID 107492285

IUPAC4-tert-butyl-N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide
SMILESCC(C)(C)c1nnsc1C(=O)N(CCCl)CC(F)(F)F
InChIInChI=1S/C11H15ClF3N3OS/c1-10(2,3)8-7(20-17-16-8)9(19)18(5-4-12)6-11(13,14)15/h4-6H2,1-3H3
InChIKeyRLXASSQNTGAZPJ-UHFFFAOYSA-N
MW329.78 g/mol
LogP3.08
Rot. Bonds4

About 4-tert-butyl-N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide

4-tert-butyl-N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide (PubChem CID 107492285) has the molecular formula C11H15ClF3N3OS and a molecular weight of 329.78 g/mol. Its IUPAC name is 4-tert-butyl-N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide.

Molecular Properties

Compound Name4-tert-butyl-N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide
PubChem CID107492285
Molecular FormulaC11H15ClF3N3OS
Molecular Weight329.78 g/mol
Exact Mass329.06
IUPAC Name4-tert-butyl-N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide
SMILESCC(C)(C)c1nnsc1C(=O)N(CCCl)CC(F)(F)F
InChIInChI=1S/C11H15ClF3N3OS/c1-10(2,3)8-7(20-17-16-8)9(19)18(5-4-12)6-11(13,14)15/h4-6H2,1-3H3
InChIKeyRLXASSQNTGAZPJ-UHFFFAOYSA-N
XLogP3.08
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide 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 4-tert-butyl-N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide?
The IUPAC name of 4-tert-butyl-N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide (CID 107492285) is 4-tert-butyl-N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide.
What is the SMILES notation for 4-tert-butyl-N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide?
The canonical SMILES for 4-tert-butyl-N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide is CC(C)(C)c1nnsc1C(=O)N(CCCl)CC(F)(F)F.
What is the InChIKey of 4-tert-butyl-N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide?
The InChIKey is RLXASSQNTGAZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClF3N3OS/c1-10(2,3)8-7(20-17-16-8)9(19)18(5-4-12)6-11(13,14)15/h4-6H2,1-3H3.
What are the key properties of 4-tert-butyl-N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide?
4-tert-butyl-N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide has a molecular weight of 329.78 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide is sourced from PubChem (CID 107492285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).