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

C11H16ClF2N3OS — CID 107491426

IUPAC4-tert-butyl-N-(2-chloroethyl)-N-(2,2-difluoroethyl)thiadiazole-5-carboxamide
SMILESCC(C)(C)c1nnsc1C(=O)N(CCCl)CC(F)F
InChIInChI=1S/C11H16ClF2N3OS/c1-11(2,3)9-8(19-16-15-9)10(18)17(5-4-12)6-7(13)14/h7H,4-6H2,1-3H3
InChIKeyQRLLVFRNMYJJIZ-UHFFFAOYSA-N
MW311.79 g/mol
LogP2.78
Rot. Bonds5

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

4-tert-butyl-N-(2-chloroethyl)-N-(2,2-difluoroethyl)thiadiazole-5-carboxamide (PubChem CID 107491426) has the molecular formula C11H16ClF2N3OS and a molecular weight of 311.79 g/mol. Its IUPAC name is 4-tert-butyl-N-(2-chloroethyl)-N-(2,2-difluoroethyl)thiadiazole-5-carboxamide.

Molecular Properties

Compound Name4-tert-butyl-N-(2-chloroethyl)-N-(2,2-difluoroethyl)thiadiazole-5-carboxamide
PubChem CID107491426
Molecular FormulaC11H16ClF2N3OS
Molecular Weight311.79 g/mol
Exact Mass311.07
IUPAC Name4-tert-butyl-N-(2-chloroethyl)-N-(2,2-difluoroethyl)thiadiazole-5-carboxamide
SMILESCC(C)(C)c1nnsc1C(=O)N(CCCl)CC(F)F
InChIInChI=1S/C11H16ClF2N3OS/c1-11(2,3)9-8(19-16-15-9)10(18)17(5-4-12)6-7(13)14/h7H,4-6H2,1-3H3
InChIKeyQRLLVFRNMYJJIZ-UHFFFAOYSA-N
XLogP2.78
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(2-chloroethyl)-N-(2,2-difluoroethyl)thiadiazole-5-carboxamide?
The IUPAC name of 4-tert-butyl-N-(2-chloroethyl)-N-(2,2-difluoroethyl)thiadiazole-5-carboxamide (CID 107491426) is 4-tert-butyl-N-(2-chloroethyl)-N-(2,2-difluoroethyl)thiadiazole-5-carboxamide.
What is the SMILES notation for 4-tert-butyl-N-(2-chloroethyl)-N-(2,2-difluoroethyl)thiadiazole-5-carboxamide?
The canonical SMILES for 4-tert-butyl-N-(2-chloroethyl)-N-(2,2-difluoroethyl)thiadiazole-5-carboxamide is CC(C)(C)c1nnsc1C(=O)N(CCCl)CC(F)F.
What is the InChIKey of 4-tert-butyl-N-(2-chloroethyl)-N-(2,2-difluoroethyl)thiadiazole-5-carboxamide?
The InChIKey is QRLLVFRNMYJJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClF2N3OS/c1-11(2,3)9-8(19-16-15-9)10(18)17(5-4-12)6-7(13)14/h7H,4-6H2,1-3H3.
What are the key properties of 4-tert-butyl-N-(2-chloroethyl)-N-(2,2-difluoroethyl)thiadiazole-5-carboxamide?
4-tert-butyl-N-(2-chloroethyl)-N-(2,2-difluoroethyl)thiadiazole-5-carboxamide has a molecular weight of 311.79 g/mol, XLogP of 2.78, 5 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-difluoroethyl)thiadiazole-5-carboxamide is sourced from PubChem (CID 107491426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).