[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1-ethoxyethyl)-1,3-thiazol-5-yl]methanone;dihydrochloride

C19H27Cl2N3O2S — CID 120741714

IUPAC[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1-ethoxyethyl)-1,3-thiazol-5-yl]methanone;dihydrochloride
SMILESCCOC(C)c1ncc(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)s1.Cl.Cl
InChIInChI=1S/C19H25N3O2S.2ClH/c1-3-24-13(2)18-21-10-17(25-18)19(23)22-11-15(9-20)16(12-22)14-7-5-4-6-8-14;;/h4-8,10,13,15-16H,3,9,11-12,20H2,1-2H3;2*1H/t13?,15-,16+;;/m1../s1
InChIKeyLVZKJDFUNCBLSL-DZMRRFJYSA-N
MW432.42 g/mol
LogP3.90
Rot. Bonds6

About [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1-ethoxyethyl)-1,3-thiazol-5-yl]methanone;dihydrochloride

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1-ethoxyethyl)-1,3-thiazol-5-yl]methanone;dihydrochloride (PubChem CID 120741714) has the molecular formula C19H27Cl2N3O2S and a molecular weight of 432.42 g/mol. Its IUPAC name is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1-ethoxyethyl)-1,3-thiazol-5-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1-ethoxyethyl)-1,3-thiazol-5-yl]methanone;dihydrochloride
PubChem CID120741714
Molecular FormulaC19H27Cl2N3O2S
Molecular Weight432.42 g/mol
Exact Mass431.12
IUPAC Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1-ethoxyethyl)-1,3-thiazol-5-yl]methanone;dihydrochloride
SMILESCCOC(C)c1ncc(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)s1.Cl.Cl
InChIInChI=1S/C19H25N3O2S.2ClH/c1-3-24-13(2)18-21-10-17(25-18)19(23)22-11-15(9-20)16(12-22)14-7-5-4-6-8-14;;/h4-8,10,13,15-16H,3,9,11-12,20H2,1-2H3;2*1H/t13?,15-,16+;;/m1../s1
InChIKeyLVZKJDFUNCBLSL-DZMRRFJYSA-N
XLogP3.90
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.42
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-propyl-1,3-thiazol-5-yl)methanone
CID 120741707
[2-(1-ethoxyethyl)-1,3-thiazol-5-yl]-(3-hydroxyazetidin-1-yl)methanone
CID 146123255
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-pyridin-4-yl-1,3-thiazol-5-yl)methanone;dihydrochloride
CID 120741704
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(thiadiazol-5-yl)methanone;hydrochloride
CID 120743043
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1-methoxyethyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 120742243
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-chlorothiophen-2-yl)methanone;hydrochloride
CID 120742712
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-propan-2-ylpyrimidin-5-yl)methanone;hydrochloride
CID 120745230
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-butan-2-yloxyphenyl)methanone;hydrochloride
CID 120743457
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone;dihydrochloride
CID 120741824
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;dihydrochloride
CID 120742851
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-ethoxy-2-pyridinyl)methanone
CID 120744983
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-butan-2-yloxyphenyl)methanone
CID 120743458

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1-ethoxyethyl)-1,3-thiazol-5-yl]methanone;dihydrochloride?
The IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1-ethoxyethyl)-1,3-thiazol-5-yl]methanone;dihydrochloride (CID 120741714) is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1-ethoxyethyl)-1,3-thiazol-5-yl]methanone;dihydrochloride.
What is the SMILES notation for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1-ethoxyethyl)-1,3-thiazol-5-yl]methanone;dihydrochloride?
The canonical SMILES for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1-ethoxyethyl)-1,3-thiazol-5-yl]methanone;dihydrochloride is CCOC(C)c1ncc(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)s1.Cl.Cl.
What is the InChIKey of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1-ethoxyethyl)-1,3-thiazol-5-yl]methanone;dihydrochloride?
The InChIKey is LVZKJDFUNCBLSL-DZMRRFJYSA-N. The full InChI is InChI=1S/C19H25N3O2S.2ClH/c1-3-24-13(2)18-21-10-17(25-18)19(23)22-11-15(9-20)16(12-22)14-7-5-4-6-8-14;;/h4-8,10,13,15-16H,3,9,11-12,20H2,1-2H3;2*1H/t13?,15-,16+;;/m1../s1.
What are the key properties of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1-ethoxyethyl)-1,3-thiazol-5-yl]methanone;dihydrochloride?
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1-ethoxyethyl)-1,3-thiazol-5-yl]methanone;dihydrochloride has a molecular weight of 432.42 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1-ethoxyethyl)-1,3-thiazol-5-yl]methanone;dihydrochloride is sourced from PubChem (CID 120741714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).