5-(methylamino)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide

C8H11F3N4O2S — CID 80617494

IUPAC5-(methylamino)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCNc1nnc(C(=O)NCCOCC(F)(F)F)s1
InChIInChI=1S/C8H11F3N4O2S/c1-12-7-15-14-6(18-7)5(16)13-2-3-17-4-8(9,10)11/h2-4H2,1H3,(H,12,15)(H,13,16)
InChIKeyWNRGPLUYDAYIBC-UHFFFAOYSA-N
MW284.26 g/mol
LogP0.89
Rot. Bonds6

About 5-(methylamino)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide

5-(methylamino)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80617494) has the molecular formula C8H11F3N4O2S and a molecular weight of 284.26 g/mol. Its IUPAC name is 5-(methylamino)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-(methylamino)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID80617494
Molecular FormulaC8H11F3N4O2S
Molecular Weight284.26 g/mol
Exact Mass284.06
IUPAC Name5-(methylamino)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCNc1nnc(C(=O)NCCOCC(F)(F)F)s1
InChIInChI=1S/C8H11F3N4O2S/c1-12-7-15-14-6(18-7)5(16)13-2-3-17-4-8(9,10)11/h2-4H2,1H3,(H,12,15)(H,13,16)
InChIKeyWNRGPLUYDAYIBC-UHFFFAOYSA-N
XLogP0.89
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(methylamino)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-(methylamino)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide (CID 80617494) is 5-(methylamino)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-(methylamino)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-(methylamino)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide is CNc1nnc(C(=O)NCCOCC(F)(F)F)s1.
What is the InChIKey of 5-(methylamino)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is WNRGPLUYDAYIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4O2S/c1-12-7-15-14-6(18-7)5(16)13-2-3-17-4-8(9,10)11/h2-4H2,1H3,(H,12,15)(H,13,16).
What are the key properties of 5-(methylamino)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide?
5-(methylamino)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 284.26 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylamino)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80617494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).