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

C14H29Cl3N4O2S — CID 67506457

IUPAC[(2S,4S)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;trihydrochloride
SMILESCl.Cl.Cl.O=C([C@@H]1C[C@H](N2CCN(CCO)CC2)CN1)N1CCSC1
InChIInChI=1S/C14H26N4O2S.3ClH/c19-7-5-16-1-3-17(4-2-16)12-9-13(15-10-12)14(20)18-6-8-21-11-18;;;/h12-13,15,19H,1-11H2;3*1H/t12-,13-;;;/m0.../s1
InChIKeyPTSNAORNEWFBST-SQWZUNHGSA-N
MW423.84 g/mol
LogP0.13
Rot. Bonds4

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

[(2S,4S)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;trihydrochloride (PubChem CID 67506457) has the molecular formula C14H29Cl3N4O2S and a molecular weight of 423.84 g/mol. Its IUPAC name is [(2S,4S)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;trihydrochloride.

Molecular Properties

Compound Name[(2S,4S)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;trihydrochloride
PubChem CID67506457
Molecular FormulaC14H29Cl3N4O2S
Molecular Weight423.84 g/mol
Exact Mass422.11
IUPAC Name[(2S,4S)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;trihydrochloride
SMILESCl.Cl.Cl.O=C([C@@H]1C[C@H](N2CCN(CCO)CC2)CN1)N1CCSC1
InChIInChI=1S/C14H26N4O2S.3ClH/c19-7-5-16-1-3-17(4-2-16)12-9-13(15-10-12)14(20)18-6-8-21-11-18;;;/h12-13,15,19H,1-11H2;3*1H/t12-,13-;;;/m0.../s1
InChIKeyPTSNAORNEWFBST-SQWZUNHGSA-N
XLogP0.13
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.84
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S,4S)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;trihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;trihydrochloride?
The IUPAC name of [(2S,4S)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;trihydrochloride (CID 67506457) is [(2S,4S)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;trihydrochloride.
What is the SMILES notation for [(2S,4S)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;trihydrochloride?
The canonical SMILES for [(2S,4S)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;trihydrochloride is Cl.Cl.Cl.O=C([C@@H]1C[C@H](N2CCN(CCO)CC2)CN1)N1CCSC1.
What is the InChIKey of [(2S,4S)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;trihydrochloride?
The InChIKey is PTSNAORNEWFBST-SQWZUNHGSA-N. The full InChI is InChI=1S/C14H26N4O2S.3ClH/c19-7-5-16-1-3-17(4-2-16)12-9-13(15-10-12)14(20)18-6-8-21-11-18;;;/h12-13,15,19H,1-11H2;3*1H/t12-,13-;;;/m0.../s1.
What are the key properties of [(2S,4S)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;trihydrochloride?
[(2S,4S)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;trihydrochloride has a molecular weight of 423.84 g/mol, XLogP of 0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;trihydrochloride is sourced from PubChem (CID 67506457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).