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

C9H13F3N4O2S — CID 80617409

IUPAC5-(ethylamino)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCCNc1nnc(C(=O)NCCOCC(F)(F)F)s1
InChIInChI=1S/C9H13F3N4O2S/c1-2-13-8-16-15-7(19-8)6(17)14-3-4-18-5-9(10,11)12/h2-5H2,1H3,(H,13,16)(H,14,17)
InChIKeyDASSZHKVMOXNTK-UHFFFAOYSA-N
MW298.29 g/mol
LogP1.28
Rot. Bonds7

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

5-(ethylamino)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80617409) has the molecular formula C9H13F3N4O2S and a molecular weight of 298.29 g/mol. Its IUPAC name is 5-(ethylamino)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-(ethylamino)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID80617409
Molecular FormulaC9H13F3N4O2S
Molecular Weight298.29 g/mol
Exact Mass298.07
IUPAC Name5-(ethylamino)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCCNc1nnc(C(=O)NCCOCC(F)(F)F)s1
InChIInChI=1S/C9H13F3N4O2S/c1-2-13-8-16-15-7(19-8)6(17)14-3-4-18-5-9(10,11)12/h2-5H2,1H3,(H,13,16)(H,14,17)
InChIKeyDASSZHKVMOXNTK-UHFFFAOYSA-N
XLogP1.28
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 51.28
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-(ethylamino)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-(ethylamino)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide (CID 80617409) is 5-(ethylamino)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-(ethylamino)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-(ethylamino)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide is CCNc1nnc(C(=O)NCCOCC(F)(F)F)s1.
What is the InChIKey of 5-(ethylamino)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is DASSZHKVMOXNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O2S/c1-2-13-8-16-15-7(19-8)6(17)14-3-4-18-5-9(10,11)12/h2-5H2,1H3,(H,13,16)(H,14,17).
What are the key properties of 5-(ethylamino)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide?
5-(ethylamino)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 298.29 g/mol, XLogP of 1.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethylamino)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80617409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).