4-ethyl-N-[(2S)-3-methylbutan-2-yl]-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide

C12H18F3N3OS — CID 129375239

IUPAC4-ethyl-N-[(2S)-3-methylbutan-2-yl]-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide
SMILESCCc1nnsc1C(=O)N(CC(F)(F)F)[C@@H](C)C(C)C
InChIInChI=1S/C12H18F3N3OS/c1-5-9-10(20-17-16-9)11(19)18(6-12(13,14)15)8(4)7(2)3/h7-8H,5-6H2,1-4H3/t8-/m0/s1
InChIKeyWWLXSYWMUIAJMD-QMMMGPOBSA-N
MW309.36 g/mol
LogP3.15
Rot. Bonds5

About 4-ethyl-N-[(2S)-3-methylbutan-2-yl]-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide

4-ethyl-N-[(2S)-3-methylbutan-2-yl]-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide (PubChem CID 129375239) has the molecular formula C12H18F3N3OS and a molecular weight of 309.36 g/mol. Its IUPAC name is 4-ethyl-N-[(2S)-3-methylbutan-2-yl]-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide.

Molecular Properties

Compound Name4-ethyl-N-[(2S)-3-methylbutan-2-yl]-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide
PubChem CID129375239
Molecular FormulaC12H18F3N3OS
Molecular Weight309.36 g/mol
Exact Mass309.11
IUPAC Name4-ethyl-N-[(2S)-3-methylbutan-2-yl]-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide
SMILESCCc1nnsc1C(=O)N(CC(F)(F)F)[C@@H](C)C(C)C
InChIInChI=1S/C12H18F3N3OS/c1-5-9-10(20-17-16-9)11(19)18(6-12(13,14)15)8(4)7(2)3/h7-8H,5-6H2,1-4H3/t8-/m0/s1
InChIKeyWWLXSYWMUIAJMD-QMMMGPOBSA-N
XLogP3.15
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[(2S)-3-methylbutan-2-yl]-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide?
The IUPAC name of 4-ethyl-N-[(2S)-3-methylbutan-2-yl]-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide (CID 129375239) is 4-ethyl-N-[(2S)-3-methylbutan-2-yl]-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide.
What is the SMILES notation for 4-ethyl-N-[(2S)-3-methylbutan-2-yl]-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide?
The canonical SMILES for 4-ethyl-N-[(2S)-3-methylbutan-2-yl]-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide is CCc1nnsc1C(=O)N(CC(F)(F)F)[C@@H](C)C(C)C.
What is the InChIKey of 4-ethyl-N-[(2S)-3-methylbutan-2-yl]-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide?
The InChIKey is WWLXSYWMUIAJMD-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H18F3N3OS/c1-5-9-10(20-17-16-9)11(19)18(6-12(13,14)15)8(4)7(2)3/h7-8H,5-6H2,1-4H3/t8-/m0/s1.
What are the key properties of 4-ethyl-N-[(2S)-3-methylbutan-2-yl]-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide?
4-ethyl-N-[(2S)-3-methylbutan-2-yl]-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide has a molecular weight of 309.36 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[(2S)-3-methylbutan-2-yl]-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide is sourced from PubChem (CID 129375239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).