(3-aminopyrrolidin-1-yl)-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]methanone;dihydrochloride

C16H20Cl3N3O2S — CID 119482930

IUPAC(3-aminopyrrolidin-1-yl)-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]methanone;dihydrochloride
SMILESCc1nc(COc2ccc(Cl)cc2)sc1C(=O)N1CCC(N)C1.Cl.Cl
InChIInChI=1S/C16H18ClN3O2S.2ClH/c1-10-15(16(21)20-7-6-12(18)8-20)23-14(19-10)9-22-13-4-2-11(17)3-5-13;;/h2-5,12H,6-9,18H2,1H3;2*1H
InChIKeyDXPJFEBCKUNOCB-UHFFFAOYSA-N
MW424.78 g/mol
LogP3.70
Rot. Bonds4

About (3-aminopyrrolidin-1-yl)-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]methanone;dihydrochloride

(3-aminopyrrolidin-1-yl)-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]methanone;dihydrochloride (PubChem CID 119482930) has the molecular formula C16H20Cl3N3O2S and a molecular weight of 424.78 g/mol. Its IUPAC name is (3-aminopyrrolidin-1-yl)-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(3-aminopyrrolidin-1-yl)-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]methanone;dihydrochloride
PubChem CID119482930
Molecular FormulaC16H20Cl3N3O2S
Molecular Weight424.78 g/mol
Exact Mass423.03
IUPAC Name(3-aminopyrrolidin-1-yl)-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]methanone;dihydrochloride
SMILESCc1nc(COc2ccc(Cl)cc2)sc1C(=O)N1CCC(N)C1.Cl.Cl
InChIInChI=1S/C16H18ClN3O2S.2ClH/c1-10-15(16(21)20-7-6-12(18)8-20)23-14(19-10)9-22-13-4-2-11(17)3-5-13;;/h2-5,12H,6-9,18H2,1H3;2*1H
InChIKeyDXPJFEBCKUNOCB-UHFFFAOYSA-N
XLogP3.70
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.78
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]methanone
CID 119412136
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]methanone
CID 124611791
[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[3-(methylamino)piperidin-1-yl]methanone
CID 119491819
[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-(2-methylmorpholin-4-yl)methanone
CID 51293285
[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119651028
[4-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 46440776
[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119651029
[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 46649391
[4-methyl-2-[(6-methyl-3-pyridinyl)oxymethyl]-1,3-thiazol-5-yl]-(3-methylpiperidin-1-yl)methanone
CID 110341792
[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-(2,3-dihydroindol-1-yl)methanone
CID 167990660
(3R)-4-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]morpholine-3-carboxylic acid
CID 125119514
[(3R)-3-aminopyrrolidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 103805034

Frequently Asked Questions

What is the IUPAC name of (3-aminopyrrolidin-1-yl)-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]methanone;dihydrochloride?
The IUPAC name of (3-aminopyrrolidin-1-yl)-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]methanone;dihydrochloride (CID 119482930) is (3-aminopyrrolidin-1-yl)-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]methanone;dihydrochloride.
What is the SMILES notation for (3-aminopyrrolidin-1-yl)-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]methanone;dihydrochloride?
The canonical SMILES for (3-aminopyrrolidin-1-yl)-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]methanone;dihydrochloride is Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)N1CCC(N)C1.Cl.Cl.
What is the InChIKey of (3-aminopyrrolidin-1-yl)-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]methanone;dihydrochloride?
The InChIKey is DXPJFEBCKUNOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2S.2ClH/c1-10-15(16(21)20-7-6-12(18)8-20)23-14(19-10)9-22-13-4-2-11(17)3-5-13;;/h2-5,12H,6-9,18H2,1H3;2*1H.
What are the key properties of (3-aminopyrrolidin-1-yl)-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]methanone;dihydrochloride?
(3-aminopyrrolidin-1-yl)-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]methanone;dihydrochloride has a molecular weight of 424.78 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopyrrolidin-1-yl)-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]methanone;dihydrochloride is sourced from PubChem (CID 119482930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).