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

C9H12F3N3O2S — CID 82721362

IUPAC4-tert-butyl-N-(2,2,2-trifluoroethoxy)thiadiazole-5-carboxamide
SMILESCC(C)(C)c1nnsc1C(=O)NOCC(F)(F)F
InChIInChI=1S/C9H12F3N3O2S/c1-8(2,3)6-5(18-15-13-6)7(16)14-17-4-9(10,11)12/h4H2,1-3H3,(H,14,16)
InChIKeyIFQHDBJPGWXRLY-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.06
Rot. Bonds3

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

4-tert-butyl-N-(2,2,2-trifluoroethoxy)thiadiazole-5-carboxamide (PubChem CID 82721362) has the molecular formula C9H12F3N3O2S and a molecular weight of 283.28 g/mol. Its IUPAC name is 4-tert-butyl-N-(2,2,2-trifluoroethoxy)thiadiazole-5-carboxamide.

Molecular Properties

Compound Name4-tert-butyl-N-(2,2,2-trifluoroethoxy)thiadiazole-5-carboxamide
PubChem CID82721362
Molecular FormulaC9H12F3N3O2S
Molecular Weight283.28 g/mol
Exact Mass283.06
IUPAC Name4-tert-butyl-N-(2,2,2-trifluoroethoxy)thiadiazole-5-carboxamide
SMILESCC(C)(C)c1nnsc1C(=O)NOCC(F)(F)F
InChIInChI=1S/C9H12F3N3O2S/c1-8(2,3)6-5(18-15-13-6)7(16)14-17-4-9(10,11)12/h4H2,1-3H3,(H,14,16)
InChIKeyIFQHDBJPGWXRLY-UHFFFAOYSA-N
XLogP2.06
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-N-(2,2,2-trifluoroethoxy)thiadiazole-5-carboxamide
CID 81343431
4-propan-2-yl-N-(2,2,2-trifluoroethoxy)thiadiazole-5-carboxamide
CID 82722344
4-propyl-N-(2,2,2-trifluoroethoxy)thiadiazole-5-carboxamide
CID 82722345
4-Isopropyl-1,2,3-thiadiazole-5-carboxamide
CID 17984106
N-ethoxy-4-ethylthiadiazole-5-carboxamide
CID 43048038
4-ethyl-N-methoxythiadiazole-5-carboxamide
CID 60701188
N-methoxy-4-propan-2-ylthiadiazole-5-carboxamide
CID 65204824
N-ethoxy-4-propan-2-ylthiadiazole-5-carboxamide
CID 65204826
2-[(4-Tert-butylthiadiazole-5-carbonyl)amino]oxyacetic acid
CID 65205050
4-tert-butyl-N-methoxythiadiazole-5-carboxamide
CID 65210000
4-Tert-butylthiadiazole-5-carbonyl isothiocyanate
CID 65210012
4-tert-butyl-N-ethoxythiadiazole-5-carboxamide
CID 65210050

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(2,2,2-trifluoroethoxy)thiadiazole-5-carboxamide?
The IUPAC name of 4-tert-butyl-N-(2,2,2-trifluoroethoxy)thiadiazole-5-carboxamide (CID 82721362) is 4-tert-butyl-N-(2,2,2-trifluoroethoxy)thiadiazole-5-carboxamide.
What is the SMILES notation for 4-tert-butyl-N-(2,2,2-trifluoroethoxy)thiadiazole-5-carboxamide?
The canonical SMILES for 4-tert-butyl-N-(2,2,2-trifluoroethoxy)thiadiazole-5-carboxamide is CC(C)(C)c1nnsc1C(=O)NOCC(F)(F)F.
What is the InChIKey of 4-tert-butyl-N-(2,2,2-trifluoroethoxy)thiadiazole-5-carboxamide?
The InChIKey is IFQHDBJPGWXRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2S/c1-8(2,3)6-5(18-15-13-6)7(16)14-17-4-9(10,11)12/h4H2,1-3H3,(H,14,16).
What are the key properties of 4-tert-butyl-N-(2,2,2-trifluoroethoxy)thiadiazole-5-carboxamide?
4-tert-butyl-N-(2,2,2-trifluoroethoxy)thiadiazole-5-carboxamide has a molecular weight of 283.28 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(2,2,2-trifluoroethoxy)thiadiazole-5-carboxamide is sourced from PubChem (CID 82721362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).