[(2S,4S)-4-(4-hydroxypiperidin-1-yl)pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;trihydrochloride

C13H26Cl3N3O2S — CID 67507152

IUPAC[(2S,4S)-4-(4-hydroxypiperidin-1-yl)pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;trihydrochloride
SMILESCl.Cl.Cl.O=C([C@@H]1C[C@H](N2CCC(O)CC2)CN1)N1CCSC1
InChIInChI=1S/C13H23N3O2S.3ClH/c17-11-1-3-15(4-2-11)10-7-12(14-8-10)13(18)16-5-6-19-9-16;;;/h10-12,14,17H,1-9H2;3*1H/t10-,12-;;;/m0.../s1
InChIKeyQZRVIZPMLWGCLJ-RGSQJGBCSA-N
MW394.80 g/mol
LogP0.97
Rot. Bonds2

About [(2S,4S)-4-(4-hydroxypiperidin-1-yl)pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;trihydrochloride

[(2S,4S)-4-(4-hydroxypiperidin-1-yl)pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;trihydrochloride (PubChem CID 67507152) has the molecular formula C13H26Cl3N3O2S and a molecular weight of 394.80 g/mol. Its IUPAC name is [(2S,4S)-4-(4-hydroxypiperidin-1-yl)pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;trihydrochloride.

Molecular Properties

Compound Name[(2S,4S)-4-(4-hydroxypiperidin-1-yl)pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;trihydrochloride
PubChem CID67507152
Molecular FormulaC13H26Cl3N3O2S
Molecular Weight394.80 g/mol
Exact Mass393.08
IUPAC Name[(2S,4S)-4-(4-hydroxypiperidin-1-yl)pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;trihydrochloride
SMILESCl.Cl.Cl.O=C([C@@H]1C[C@H](N2CCC(O)CC2)CN1)N1CCSC1
InChIInChI=1S/C13H23N3O2S.3ClH/c17-11-1-3-15(4-2-11)10-7-12(14-8-10)13(18)16-5-6-19-9-16;;;/h10-12,14,17H,1-9H2;3*1H/t10-,12-;;;/m0.../s1
InChIKeyQZRVIZPMLWGCLJ-RGSQJGBCSA-N
XLogP0.97
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.80
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-(4-hydroxypiperidin-1-yl)pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;trihydrochloride?
The IUPAC name of [(2S,4S)-4-(4-hydroxypiperidin-1-yl)pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;trihydrochloride (CID 67507152) is [(2S,4S)-4-(4-hydroxypiperidin-1-yl)pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;trihydrochloride.
What is the SMILES notation for [(2S,4S)-4-(4-hydroxypiperidin-1-yl)pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;trihydrochloride?
The canonical SMILES for [(2S,4S)-4-(4-hydroxypiperidin-1-yl)pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;trihydrochloride is Cl.Cl.Cl.O=C([C@@H]1C[C@H](N2CCC(O)CC2)CN1)N1CCSC1.
What is the InChIKey of [(2S,4S)-4-(4-hydroxypiperidin-1-yl)pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;trihydrochloride?
The InChIKey is QZRVIZPMLWGCLJ-RGSQJGBCSA-N. The full InChI is InChI=1S/C13H23N3O2S.3ClH/c17-11-1-3-15(4-2-11)10-7-12(14-8-10)13(18)16-5-6-19-9-16;;;/h10-12,14,17H,1-9H2;3*1H/t10-,12-;;;/m0.../s1.
What are the key properties of [(2S,4S)-4-(4-hydroxypiperidin-1-yl)pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;trihydrochloride?
[(2S,4S)-4-(4-hydroxypiperidin-1-yl)pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;trihydrochloride has a molecular weight of 394.80 g/mol, XLogP of 0.97, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-(4-hydroxypiperidin-1-yl)pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;trihydrochloride is sourced from PubChem (CID 67507152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).