methyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate;dihydrochloride

C14H26Cl2N4O3S — CID 67506724

IUPACmethyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate;dihydrochloride
SMILESCOC(=O)N1CCN([C@@H]2CN[C@H](C(=O)N3CCSC3)C2)CC1.Cl.Cl
InChIInChI=1S/C14H24N4O3S.2ClH/c1-21-14(20)17-4-2-16(3-5-17)11-8-12(15-9-11)13(19)18-6-7-22-10-18;;/h11-12,15H,2-10H2,1H3;2*1H/t11-,12-;;/m0../s1
InChIKeyFGMLJPMSNPJJTB-AQEKLAMFSA-N
MW401.36 g/mol
LogP0.48
Rot. Bonds2

About methyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate;dihydrochloride

methyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate;dihydrochloride (PubChem CID 67506724) has the molecular formula C14H26Cl2N4O3S and a molecular weight of 401.36 g/mol. Its IUPAC name is methyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate;dihydrochloride.

Molecular Properties

Compound Namemethyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate;dihydrochloride
PubChem CID67506724
Molecular FormulaC14H26Cl2N4O3S
Molecular Weight401.36 g/mol
Exact Mass400.11
IUPAC Namemethyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate;dihydrochloride
SMILESCOC(=O)N1CCN([C@@H]2CN[C@H](C(=O)N3CCSC3)C2)CC1.Cl.Cl
InChIInChI=1S/C14H24N4O3S.2ClH/c1-21-14(20)17-4-2-16(3-5-17)11-8-12(15-9-11)13(19)18-6-7-22-10-18;;/h11-12,15H,2-10H2,1H3;2*1H/t11-,12-;;/m0../s1
InChIKeyFGMLJPMSNPJJTB-AQEKLAMFSA-N
XLogP0.48
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.36
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate;dihydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

((2S,4S)-4-(piperidin-1-yl)pyrrolidin-2-yl)(thiazolidin-3-yl)methanone
CID 44439325
((2S,4S)-4-morpholinopyrrolidin-2-yl)(thiazolidin-3-yl)methanone
CID 44439326
((2S,4S)-4-(4-methylpiperazin-1-yl)pyrrolidin-2-yl)(thiazolidin-3-yl)methanone
CID 44439327
(4-Piperidin-1-ylpyrrolidin-2-yl)-(1,3-thiazolidin-3-yl)methanone;dihydrochloride
CID 22028801
(4-Morpholin-4-ylpyrrolidin-2-yl)-(1,3-thiazolidin-3-yl)methanone;dihydrochloride
CID 22029008
S-[2-methyl-3-oxo-3-[(1R,4R)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl] ethanethioate
CID 57088344
3-((2S,4S)-4-amino-1-tert-butoxycarbonyl-2-pyrrolidinylcarbonyl)-1,3-thiazolidine
CID 67506319
[(2S,4S)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;trihydrochloride
CID 67506457
[(2S,4S)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
CID 67506458
tert-butyl (2S,4R)-4-amino-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 67506665
methyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate
CID 67506725
tert-butyl (2S,4S)-4-(2-oxopiperazin-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 67506739

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate;dihydrochloride?
The IUPAC name of methyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate;dihydrochloride (CID 67506724) is methyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate;dihydrochloride.
What is the SMILES notation for methyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate;dihydrochloride?
The canonical SMILES for methyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate;dihydrochloride is COC(=O)N1CCN([C@@H]2CN[C@H](C(=O)N3CCSC3)C2)CC1.Cl.Cl.
What is the InChIKey of methyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate;dihydrochloride?
The InChIKey is FGMLJPMSNPJJTB-AQEKLAMFSA-N. The full InChI is InChI=1S/C14H24N4O3S.2ClH/c1-21-14(20)17-4-2-16(3-5-17)11-8-12(15-9-11)13(19)18-6-7-22-10-18;;/h11-12,15H,2-10H2,1H3;2*1H/t11-,12-;;/m0../s1.
What are the key properties of methyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate;dihydrochloride?
methyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate;dihydrochloride has a molecular weight of 401.36 g/mol, XLogP of 0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate;dihydrochloride is sourced from PubChem (CID 67506724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).