2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride

C19H27Cl2N3OS — CID 119544059

IUPAC2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride
SMILESCNCC1CCN(C(=O)Cc2csc(Cc3ccccc3)n2)CC1.Cl.Cl
InChIInChI=1S/C19H25N3OS.2ClH/c1-20-13-16-7-9-22(10-8-16)19(23)12-17-14-24-18(21-17)11-15-5-3-2-4-6-15;;/h2-6,14,16,20H,7-13H2,1H3;2*1H
InChIKeySINZVISDIMPONT-UHFFFAOYSA-N
MW416.42 g/mol
LogP3.58
Rot. Bonds6

About 2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride

2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride (PubChem CID 119544059) has the molecular formula C19H27Cl2N3OS and a molecular weight of 416.42 g/mol. Its IUPAC name is 2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride
PubChem CID119544059
Molecular FormulaC19H27Cl2N3OS
Molecular Weight416.42 g/mol
Exact Mass415.13
IUPAC Name2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride
SMILESCNCC1CCN(C(=O)Cc2csc(Cc3ccccc3)n2)CC1.Cl.Cl
InChIInChI=1S/C19H25N3OS.2ClH/c1-20-13-16-7-9-22(10-8-16)19(23)12-17-14-24-18(21-17)11-15-5-3-2-4-6-15;;/h2-6,14,16,20H,7-13H2,1H3;2*1H
InChIKeySINZVISDIMPONT-UHFFFAOYSA-N
XLogP3.58
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 119540284
2-(2-tert-butyl-1,3-thiazol-4-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride
CID 119546983
1-[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 119353808
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
1-(4-benzylpiperidin-1-yl)-2-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]ethanone
CID 110386760
2-[4-[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 39944903
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]ethanone
CID 119623411
1-[4-(methylaminomethyl)piperidin-1-yl]-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
CID 119545183
2-methyl-N-[4-[2-[4-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]propanamide;dihydrochloride
CID 119543944
2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]ethanone
CID 55955491
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone;dihydrochloride
CID 119542144

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride?
The IUPAC name of 2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride (CID 119544059) is 2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride.
What is the SMILES notation for 2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride?
The canonical SMILES for 2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride is CNCC1CCN(C(=O)Cc2csc(Cc3ccccc3)n2)CC1.Cl.Cl.
What is the InChIKey of 2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride?
The InChIKey is SINZVISDIMPONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3OS.2ClH/c1-20-13-16-7-9-22(10-8-16)19(23)12-17-14-24-18(21-17)11-15-5-3-2-4-6-15;;/h2-6,14,16,20H,7-13H2,1H3;2*1H.
What are the key properties of 2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride?
2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride has a molecular weight of 416.42 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 119544059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).