1-[(2R)-2-[(2S)-1-[(5-chlorothiadiazol-4-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone

C13H19ClN4OS — CID 95336277

IUPAC1-[(2R)-2-[(2S)-1-[(5-chlorothiadiazol-4-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@H]1[C@@H]1CCCN1Cc1nnsc1Cl
InChIInChI=1S/C13H19ClN4OS/c1-9(19)18-7-3-5-12(18)11-4-2-6-17(11)8-10-13(14)20-16-15-10/h11-12H,2-8H2,1H3/t11-,12+/m0/s1
InChIKeyMCEYZXLJTKTQED-NWDGAFQWSA-N
MW314.84 g/mol
LogP2.17
Rot. Bonds3

About 1-[(2R)-2-[(2S)-1-[(5-chlorothiadiazol-4-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone

1-[(2R)-2-[(2S)-1-[(5-chlorothiadiazol-4-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 95336277) has the molecular formula C13H19ClN4OS and a molecular weight of 314.84 g/mol. Its IUPAC name is 1-[(2R)-2-[(2S)-1-[(5-chlorothiadiazol-4-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R)-2-[(2S)-1-[(5-chlorothiadiazol-4-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
PubChem CID95336277
Molecular FormulaC13H19ClN4OS
Molecular Weight314.84 g/mol
Exact Mass314.10
IUPAC Name1-[(2R)-2-[(2S)-1-[(5-chlorothiadiazol-4-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@H]1[C@@H]1CCCN1Cc1nnsc1Cl
InChIInChI=1S/C13H19ClN4OS/c1-9(19)18-7-3-5-12(18)11-4-2-6-17(11)8-10-13(14)20-16-15-10/h11-12H,2-8H2,1H3/t11-,12+/m0/s1
InChIKeyMCEYZXLJTKTQED-NWDGAFQWSA-N
XLogP2.17
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.84
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[(2S)-1-[(5-chlorothiadiazol-4-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2R)-2-[(2S)-1-[(5-chlorothiadiazol-4-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone (CID 95336277) is 1-[(2R)-2-[(2S)-1-[(5-chlorothiadiazol-4-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R)-2-[(2S)-1-[(5-chlorothiadiazol-4-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2R)-2-[(2S)-1-[(5-chlorothiadiazol-4-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCC[C@@H]1[C@@H]1CCCN1Cc1nnsc1Cl.
What is the InChIKey of 1-[(2R)-2-[(2S)-1-[(5-chlorothiadiazol-4-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is MCEYZXLJTKTQED-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H19ClN4OS/c1-9(19)18-7-3-5-12(18)11-4-2-6-17(11)8-10-13(14)20-16-15-10/h11-12H,2-8H2,1H3/t11-,12+/m0/s1.
What are the key properties of 1-[(2R)-2-[(2S)-1-[(5-chlorothiadiazol-4-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone?
1-[(2R)-2-[(2S)-1-[(5-chlorothiadiazol-4-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 314.84 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[(2S)-1-[(5-chlorothiadiazol-4-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 95336277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).