1-[(3R)-3-aminopyrrolidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone;dihydrochloride

C16H25Cl2N3OS — CID 119412296

IUPAC1-[(3R)-3-aminopyrrolidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone;dihydrochloride
SMILESCl.Cl.N[C@@H]1CCN(C(=O)C(c2ccccc2)N2CCSCC2)C1
InChIInChI=1S/C16H23N3OS.2ClH/c17-14-6-7-19(12-14)16(20)15(13-4-2-1-3-5-13)18-8-10-21-11-9-18;;/h1-5,14-15H,6-12,17H2;2*1H/t14-,15?;;/m1../s1
InChIKeyRSQJEEWVTMPWSY-VGXHFGMQSA-N
MW378.37 g/mol
LogP2.18
Rot. Bonds3

About 1-[(3R)-3-aminopyrrolidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone;dihydrochloride

1-[(3R)-3-aminopyrrolidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone;dihydrochloride (PubChem CID 119412296) has the molecular formula C16H25Cl2N3OS and a molecular weight of 378.37 g/mol. Its IUPAC name is 1-[(3R)-3-aminopyrrolidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone;dihydrochloride.

Molecular Properties

Compound Name1-[(3R)-3-aminopyrrolidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone;dihydrochloride
PubChem CID119412296
Molecular FormulaC16H25Cl2N3OS
Molecular Weight378.37 g/mol
Exact Mass377.11
IUPAC Name1-[(3R)-3-aminopyrrolidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone;dihydrochloride
SMILESCl.Cl.N[C@@H]1CCN(C(=O)C(c2ccccc2)N2CCSCC2)C1
InChIInChI=1S/C16H23N3OS.2ClH/c17-14-6-7-19(12-14)16(20)15(13-4-2-1-3-5-13)18-8-10-21-11-9-18;;/h1-5,14-15H,6-12,17H2;2*1H/t14-,15?;;/m1../s1
InChIKeyRSQJEEWVTMPWSY-VGXHFGMQSA-N
XLogP2.18
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.37
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenyl-2-thiomorpholin-4-ylethanone
CID 119638181
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone;dihydrochloride
CID 119647225
1-[3-(3-amino-2,2-dimethylpropyl)azetidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone
CID 166318146
(2S)-1-(4-acetylpiperazin-1-yl)-2-phenyl-2-thiomorpholin-4-ylethanone
CID 95151755
1-(3-aminopyrrolidin-1-yl)-2-hydroxy-2-phenylethanone
CID 62068275
1-[(3S)-3-aminopyrrolidin-1-yl]-2-hydroxy-2-phenylethanone
CID 115302102
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)-2-phenylethanone
CID 119486223
N-(2-aminoethyl)-1-(2-phenyl-2-thiomorpholin-4-ylacetyl)piperidine-3-carboxamide
CID 119481514
1-[(3R)-3-aminopyrrolidin-1-yl]-2-methoxy-2-phenylethanone;hydrochloride
CID 119413072
1-[(3R)-3-aminopyrrolidin-1-yl]-2-phenyl-2-phenylsulfanylethanone
CID 119409196
1-[(3R)-3-aminopyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one;hydrochloride
CID 119411280
1-[(3S)-3-aminopyrrolidin-1-yl]-2-phenylsulfanylethanone;hydrochloride
CID 119934344

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone;dihydrochloride?
The IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone;dihydrochloride (CID 119412296) is 1-[(3R)-3-aminopyrrolidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone;dihydrochloride.
What is the SMILES notation for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone;dihydrochloride?
The canonical SMILES for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone;dihydrochloride is Cl.Cl.N[C@@H]1CCN(C(=O)C(c2ccccc2)N2CCSCC2)C1.
What is the InChIKey of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone;dihydrochloride?
The InChIKey is RSQJEEWVTMPWSY-VGXHFGMQSA-N. The full InChI is InChI=1S/C16H23N3OS.2ClH/c17-14-6-7-19(12-14)16(20)15(13-4-2-1-3-5-13)18-8-10-21-11-9-18;;/h1-5,14-15H,6-12,17H2;2*1H/t14-,15?;;/m1../s1.
What are the key properties of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone;dihydrochloride?
1-[(3R)-3-aminopyrrolidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone;dihydrochloride has a molecular weight of 378.37 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone;dihydrochloride is sourced from PubChem (CID 119412296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).