2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone;dihydrochloride

C21H30Cl2N4OS — CID 120760678

IUPAC2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone;dihydrochloride
SMILESCl.Cl.N[C@@H]1CN(CC(=O)N2CCN(Cc3cccs3)CC2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H28N4OS.2ClH/c22-20-15-24(14-19(20)17-5-2-1-3-6-17)16-21(26)25-10-8-23(9-11-25)13-18-7-4-12-27-18;;/h1-7,12,19-20H,8-11,13-16,22H2;2*1H/t19-,20+;;/m0../s1
InChIKeyAOEBODVMDBEWPA-HUQPAIQZSA-N
MW457.47 g/mol
LogP2.66
Rot. Bonds5

About 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone;dihydrochloride

2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone;dihydrochloride (PubChem CID 120760678) has the molecular formula C21H30Cl2N4OS and a molecular weight of 457.47 g/mol. Its IUPAC name is 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone;dihydrochloride
PubChem CID120760678
Molecular FormulaC21H30Cl2N4OS
Molecular Weight457.47 g/mol
Exact Mass456.15
IUPAC Name2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone;dihydrochloride
SMILESCl.Cl.N[C@@H]1CN(CC(=O)N2CCN(Cc3cccs3)CC2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H28N4OS.2ClH/c22-20-15-24(14-19(20)17-5-2-1-3-6-17)16-21(26)25-10-8-23(9-11-25)13-18-7-4-12-27-18;;/h1-7,12,19-20H,8-11,13-16,22H2;2*1H/t19-,20+;;/m0../s1
InChIKeyAOEBODVMDBEWPA-HUQPAIQZSA-N
XLogP2.66
TPSA52.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone;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

2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone;hydrochloride
CID 120760654
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)ethanone;hydrochloride
CID 120762004
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone;hydrochloride
CID 120762054
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 120761760
3-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119834140
1-(azepan-1-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 78808495
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 120748668
3-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 54869397
(2-phenylcyclopropyl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 56819682
1-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]pyridin-2-one
CID 78801508
2-sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 146037585
3-amino-3-phenyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 119952779

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone;dihydrochloride?
The IUPAC name of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone;dihydrochloride (CID 120760678) is 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone;dihydrochloride.
What is the SMILES notation for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone;dihydrochloride?
The canonical SMILES for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone;dihydrochloride is Cl.Cl.N[C@@H]1CN(CC(=O)N2CCN(Cc3cccs3)CC2)C[C@H]1c1ccccc1.
What is the InChIKey of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone;dihydrochloride?
The InChIKey is AOEBODVMDBEWPA-HUQPAIQZSA-N. The full InChI is InChI=1S/C21H28N4OS.2ClH/c22-20-15-24(14-19(20)17-5-2-1-3-6-17)16-21(26)25-10-8-23(9-11-25)13-18-7-4-12-27-18;;/h1-7,12,19-20H,8-11,13-16,22H2;2*1H/t19-,20+;;/m0../s1.
What are the key properties of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone;dihydrochloride?
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone;dihydrochloride has a molecular weight of 457.47 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 120760678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).