2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone;dihydrochloride

C18H24Cl3N3O2S — CID 119542144

IUPAC2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone;dihydrochloride
SMILESCNCC1CCN(C(=O)Cc2csc(COc3ccc(Cl)cc3)n2)C1.Cl.Cl
InChIInChI=1S/C18H22ClN3O2S.2ClH/c1-20-9-13-6-7-22(10-13)18(23)8-15-12-25-17(21-15)11-24-16-4-2-14(19)3-5-16;;/h2-5,12-13,20H,6-11H2,1H3;2*1H
InChIKeyKEKBKSWEMMCTMS-UHFFFAOYSA-N
MW452.84 g/mol
LogP3.83
Rot. Bonds7

About 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone;dihydrochloride

2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone;dihydrochloride (PubChem CID 119542144) has the molecular formula C18H24Cl3N3O2S and a molecular weight of 452.84 g/mol. Its IUPAC name is 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone;dihydrochloride
PubChem CID119542144
Molecular FormulaC18H24Cl3N3O2S
Molecular Weight452.84 g/mol
Exact Mass451.07
IUPAC Name2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone;dihydrochloride
SMILESCNCC1CCN(C(=O)Cc2csc(COc3ccc(Cl)cc3)n2)C1.Cl.Cl
InChIInChI=1S/C18H22ClN3O2S.2ClH/c1-20-9-13-6-7-22(10-13)18(23)8-15-12-25-17(21-15)11-24-16-4-2-14(19)3-5-16;;/h2-5,12-13,20H,6-11H2,1H3;2*1H
InChIKeyKEKBKSWEMMCTMS-UHFFFAOYSA-N
XLogP3.83
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.84
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride
CID 119546693
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone
CID 119546694
2-[1-[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone
CID 55784237
1-(3-anilinopyrrolidin-1-yl)-2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 56581095
(3S)-1-[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid
CID 119174265
2-(4-chlorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 63263451
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[4-(4-methylbenzoyl)piperidin-1-yl]ethanone
CID 55978922
2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 119540284
2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride
CID 119544059
2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride
CID 119397745
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride
CID 119540676
2-methyl-N-[4-[2-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]propanamide
CID 119539615

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone;dihydrochloride?
The IUPAC name of 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone;dihydrochloride (CID 119542144) is 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone;dihydrochloride.
What is the SMILES notation for 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone;dihydrochloride?
The canonical SMILES for 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone;dihydrochloride is CNCC1CCN(C(=O)Cc2csc(COc3ccc(Cl)cc3)n2)C1.Cl.Cl.
What is the InChIKey of 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone;dihydrochloride?
The InChIKey is KEKBKSWEMMCTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2S.2ClH/c1-20-9-13-6-7-22(10-13)18(23)8-15-12-25-17(21-15)11-24-16-4-2-14(19)3-5-16;;/h2-5,12-13,20H,6-11H2,1H3;2*1H.
What are the key properties of 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone;dihydrochloride?
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone;dihydrochloride has a molecular weight of 452.84 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 119542144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).