2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone;hydrochloride

C21H27ClN4O2S — CID 120760654

IUPAC2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone;hydrochloride
SMILESCl.N[C@@H]1CN(CC(=O)N2CCN(C(=O)c3cccs3)CC2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H26N4O2S.ClH/c22-18-14-23(13-17(18)16-5-2-1-3-6-16)15-20(26)24-8-10-25(11-9-24)21(27)19-7-4-12-28-19;/h1-7,12,17-18H,8-11,13-15,22H2;1H/t17-,18+;/m0./s1
InChIKeyNHEWFGUWYZOOKZ-CJRXIRLBSA-N
MW434.99 g/mol
LogP1.88
Rot. Bonds4

About 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone;hydrochloride

2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone;hydrochloride (PubChem CID 120760654) has the molecular formula C21H27ClN4O2S and a molecular weight of 434.99 g/mol. Its IUPAC name is 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone;hydrochloride
PubChem CID120760654
Molecular FormulaC21H27ClN4O2S
Molecular Weight434.99 g/mol
Exact Mass434.15
IUPAC Name2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone;hydrochloride
SMILESCl.N[C@@H]1CN(CC(=O)N2CCN(C(=O)c3cccs3)CC2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H26N4O2S.ClH/c22-18-14-23(13-17(18)16-5-2-1-3-6-16)15-20(26)24-8-10-25(11-9-24)21(27)19-7-4-12-28-19;/h1-7,12,17-18H,8-11,13-15,22H2;1H/t17-,18+;/m0./s1
InChIKeyNHEWFGUWYZOOKZ-CJRXIRLBSA-N
XLogP1.88
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.99
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone;dihydrochloride
CID 120760678
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
1-(3-amino-4-phenylpyrrolidin-1-yl)-2-(azocan-1-yl)ethanone
CID 156604119
4-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]acetyl]piperazin-2-one
CID 120761451
2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 40927608
1-(4-acetylpiperazin-1-yl)-2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone
CID 120759232
2-[4-(piperidine-1-carbonyl)piperidin-1-yl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 86906764
4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butanoic acid
CID 28708467
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 120748668
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 78894079
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 120761760

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone;hydrochloride (CID 120760654) is 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone;hydrochloride is Cl.N[C@@H]1CN(CC(=O)N2CCN(C(=O)c3cccs3)CC2)C[C@H]1c1ccccc1.
What is the InChIKey of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone;hydrochloride?
The InChIKey is NHEWFGUWYZOOKZ-CJRXIRLBSA-N. The full InChI is InChI=1S/C21H26N4O2S.ClH/c22-18-14-23(13-17(18)16-5-2-1-3-6-16)15-20(26)24-8-10-25(11-9-24)21(27)19-7-4-12-28-19;/h1-7,12,17-18H,8-11,13-15,22H2;1H/t17-,18+;/m0./s1.
What are the key properties of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone;hydrochloride?
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone;hydrochloride has a molecular weight of 434.99 g/mol, XLogP of 1.88, 4 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-(thiophene-2-carbonyl)piperazin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 120760654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).