(2S,4S)-4-methoxy-1-methyl-N-[5-(trifluoromethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide

C10H13F3N4O2S2 — CID 138050208

IUPAC(2S,4S)-4-methoxy-1-methyl-N-[5-(trifluoromethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
SMILESCO[C@H]1C[C@@H](C(=O)Nc2nnc(SC(F)(F)F)s2)N(C)C1
InChIInChI=1S/C10H13F3N4O2S2/c1-17-4-5(19-2)3-6(17)7(18)14-8-15-16-9(20-8)21-10(11,12)13/h5-6H,3-4H2,1-2H3,(H,14,15,18)/t5-,6-/m0/s1
InChIKeyBYKRYKJALJYBOK-WDSKDSINSA-N
MW342.37 g/mol
LogP1.81
Rot. Bonds4

About (2S,4S)-4-methoxy-1-methyl-N-[5-(trifluoromethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide

(2S,4S)-4-methoxy-1-methyl-N-[5-(trifluoromethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide (PubChem CID 138050208) has the molecular formula C10H13F3N4O2S2 and a molecular weight of 342.37 g/mol. Its IUPAC name is (2S,4S)-4-methoxy-1-methyl-N-[5-(trifluoromethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-methoxy-1-methyl-N-[5-(trifluoromethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
PubChem CID138050208
Molecular FormulaC10H13F3N4O2S2
Molecular Weight342.37 g/mol
Exact Mass342.04
IUPAC Name(2S,4S)-4-methoxy-1-methyl-N-[5-(trifluoromethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
SMILESCO[C@H]1C[C@@H](C(=O)Nc2nnc(SC(F)(F)F)s2)N(C)C1
InChIInChI=1S/C10H13F3N4O2S2/c1-17-4-5(19-2)3-6(17)7(18)14-8-15-16-9(20-8)21-10(11,12)13/h5-6H,3-4H2,1-2H3,(H,14,15,18)/t5-,6-/m0/s1
InChIKeyBYKRYKJALJYBOK-WDSKDSINSA-N
XLogP1.81
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-methoxy-1-methyl-N-[5-(trifluoromethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-methoxy-1-methyl-N-[5-(trifluoromethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide (CID 138050208) is (2S,4S)-4-methoxy-1-methyl-N-[5-(trifluoromethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-methoxy-1-methyl-N-[5-(trifluoromethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-methoxy-1-methyl-N-[5-(trifluoromethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide is CO[C@H]1C[C@@H](C(=O)Nc2nnc(SC(F)(F)F)s2)N(C)C1.
What is the InChIKey of (2S,4S)-4-methoxy-1-methyl-N-[5-(trifluoromethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is BYKRYKJALJYBOK-WDSKDSINSA-N. The full InChI is InChI=1S/C10H13F3N4O2S2/c1-17-4-5(19-2)3-6(17)7(18)14-8-15-16-9(20-8)21-10(11,12)13/h5-6H,3-4H2,1-2H3,(H,14,15,18)/t5-,6-/m0/s1.
What are the key properties of (2S,4S)-4-methoxy-1-methyl-N-[5-(trifluoromethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?
(2S,4S)-4-methoxy-1-methyl-N-[5-(trifluoromethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 342.37 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-methoxy-1-methyl-N-[5-(trifluoromethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 138050208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).