1-[(3R)-3-aminopyrrolidin-1-yl]-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride

C15H18Cl3N3OS — CID 119411051

IUPAC1-[(3R)-3-aminopyrrolidin-1-yl]-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
SMILESCl.Cl.N[C@@H]1CCN(C(=O)Cc2csc(-c3ccccc3Cl)n2)C1
InChIInChI=1S/C15H16ClN3OS.2ClH/c16-13-4-2-1-3-12(13)15-18-11(9-21-15)7-14(20)19-6-5-10(17)8-19;;/h1-4,9-10H,5-8,17H2;2*1H/t10-;;/m1../s1
InChIKeyOVGZLXIQXGTWNV-YQFADDPSSA-N
MW394.76 g/mol
LogP3.41
Rot. Bonds3

About 1-[(3R)-3-aminopyrrolidin-1-yl]-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride

1-[(3R)-3-aminopyrrolidin-1-yl]-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride (PubChem CID 119411051) has the molecular formula C15H18Cl3N3OS and a molecular weight of 394.76 g/mol. Its IUPAC name is 1-[(3R)-3-aminopyrrolidin-1-yl]-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name1-[(3R)-3-aminopyrrolidin-1-yl]-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
PubChem CID119411051
Molecular FormulaC15H18Cl3N3OS
Molecular Weight394.76 g/mol
Exact Mass393.02
IUPAC Name1-[(3R)-3-aminopyrrolidin-1-yl]-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
SMILESCl.Cl.N[C@@H]1CCN(C(=O)Cc2csc(-c3ccccc3Cl)n2)C1
InChIInChI=1S/C15H16ClN3OS.2ClH/c16-13-4-2-1-3-12(13)15-18-11(9-21-15)7-14(20)19-6-5-10(17)8-19;;/h1-4,9-10H,5-8,17H2;2*1H/t10-;;/m1../s1
InChIKeyOVGZLXIQXGTWNV-YQFADDPSSA-N
XLogP3.41
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.76
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
CID 120816321
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 119412834
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[(3R)-3-(methylamino)piperidin-1-yl]ethanone
CID 124575158
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-(4-cyclopentylpiperazin-1-yl)ethanone
CID 134020651
(2R)-4-[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]morpholine-2-carboxylic acid
CID 124704017
(3R,4R)-1-[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120978191
N-(4-aminocyclohexyl)-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetamide
CID 119476448
1-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]piperidin-4-amine
CID 43556502
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 31235679
1-(4-aminopiperidin-1-yl)-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
CID 119372925
(3S)-1-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid
CID 29136132
1-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid
CID 42652441

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride?
The IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride (CID 119411051) is 1-[(3R)-3-aminopyrrolidin-1-yl]-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride.
What is the SMILES notation for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride?
The canonical SMILES for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride is Cl.Cl.N[C@@H]1CCN(C(=O)Cc2csc(-c3ccccc3Cl)n2)C1.
What is the InChIKey of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride?
The InChIKey is OVGZLXIQXGTWNV-YQFADDPSSA-N. The full InChI is InChI=1S/C15H16ClN3OS.2ClH/c16-13-4-2-1-3-12(13)15-18-11(9-21-15)7-14(20)19-6-5-10(17)8-19;;/h1-4,9-10H,5-8,17H2;2*1H/t10-;;/m1../s1.
What are the key properties of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride?
1-[(3R)-3-aminopyrrolidin-1-yl]-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride has a molecular weight of 394.76 g/mol, XLogP of 3.41, 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-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride is sourced from PubChem (CID 119411051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).