3-(methylsulfanylmethyl)-N-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide

C11H15F3N4OS2 — CID 75513200

IUPAC3-(methylsulfanylmethyl)-N-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide
SMILESCSCC1CCN(C(=O)Nc2nnc(CC(F)(F)F)s2)C1
InChIInChI=1S/C11H15F3N4OS2/c1-20-6-7-2-3-18(5-7)10(19)15-9-17-16-8(21-9)4-11(12,13)14/h7H,2-6H2,1H3,(H,15,17,19)
InChIKeyXVBVBDHJVCMJIX-UHFFFAOYSA-N
MW340.40 g/mol
LogP2.86
Rot. Bonds4

About 3-(methylsulfanylmethyl)-N-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide

3-(methylsulfanylmethyl)-N-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide (PubChem CID 75513200) has the molecular formula C11H15F3N4OS2 and a molecular weight of 340.40 g/mol. Its IUPAC name is 3-(methylsulfanylmethyl)-N-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-(methylsulfanylmethyl)-N-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide
PubChem CID75513200
Molecular FormulaC11H15F3N4OS2
Molecular Weight340.40 g/mol
Exact Mass340.06
IUPAC Name3-(methylsulfanylmethyl)-N-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide
SMILESCSCC1CCN(C(=O)Nc2nnc(CC(F)(F)F)s2)C1
InChIInChI=1S/C11H15F3N4OS2/c1-20-6-7-2-3-18(5-7)10(19)15-9-17-16-8(21-9)4-11(12,13)14/h7H,2-6H2,1H3,(H,15,17,19)
InChIKeyXVBVBDHJVCMJIX-UHFFFAOYSA-N
XLogP2.86
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfanylmethyl)-N-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide?
The IUPAC name of 3-(methylsulfanylmethyl)-N-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide (CID 75513200) is 3-(methylsulfanylmethyl)-N-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-(methylsulfanylmethyl)-N-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for 3-(methylsulfanylmethyl)-N-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide is CSCC1CCN(C(=O)Nc2nnc(CC(F)(F)F)s2)C1.
What is the InChIKey of 3-(methylsulfanylmethyl)-N-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide?
The InChIKey is XVBVBDHJVCMJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4OS2/c1-20-6-7-2-3-18(5-7)10(19)15-9-17-16-8(21-9)4-11(12,13)14/h7H,2-6H2,1H3,(H,15,17,19).
What are the key properties of 3-(methylsulfanylmethyl)-N-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide?
3-(methylsulfanylmethyl)-N-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide has a molecular weight of 340.40 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfanylmethyl)-N-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 75513200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).