2-(2-aminoethyl)-N-(1-benzyl-3,5-dimethylpiperidin-4-yl)-1,3-thiazole-4-carboxamide;dihydrochloride

C20H30Cl2N4OS — CID 120647090

IUPAC2-(2-aminoethyl)-N-(1-benzyl-3,5-dimethylpiperidin-4-yl)-1,3-thiazole-4-carboxamide;dihydrochloride
SMILESCC1CN(Cc2ccccc2)CC(C)C1NC(=O)c1csc(CCN)n1.Cl.Cl
InChIInChI=1S/C20H28N4OS.2ClH/c1-14-10-24(12-16-6-4-3-5-7-16)11-15(2)19(14)23-20(25)17-13-26-18(22-17)8-9-21;;/h3-7,13-15,19H,8-12,21H2,1-2H3,(H,23,25);2*1H
InChIKeyXYBIWUDUKWIVLY-UHFFFAOYSA-N
MW445.46 g/mol
LogP3.37
Rot. Bonds6

About 2-(2-aminoethyl)-N-(1-benzyl-3,5-dimethylpiperidin-4-yl)-1,3-thiazole-4-carboxamide;dihydrochloride

2-(2-aminoethyl)-N-(1-benzyl-3,5-dimethylpiperidin-4-yl)-1,3-thiazole-4-carboxamide;dihydrochloride (PubChem CID 120647090) has the molecular formula C20H30Cl2N4OS and a molecular weight of 445.46 g/mol. Its IUPAC name is 2-(2-aminoethyl)-N-(1-benzyl-3,5-dimethylpiperidin-4-yl)-1,3-thiazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound Name2-(2-aminoethyl)-N-(1-benzyl-3,5-dimethylpiperidin-4-yl)-1,3-thiazole-4-carboxamide;dihydrochloride
PubChem CID120647090
Molecular FormulaC20H30Cl2N4OS
Molecular Weight445.46 g/mol
Exact Mass444.15
IUPAC Name2-(2-aminoethyl)-N-(1-benzyl-3,5-dimethylpiperidin-4-yl)-1,3-thiazole-4-carboxamide;dihydrochloride
SMILESCC1CN(Cc2ccccc2)CC(C)C1NC(=O)c1csc(CCN)n1.Cl.Cl
InChIInChI=1S/C20H28N4OS.2ClH/c1-14-10-24(12-16-6-4-3-5-7-16)11-15(2)19(14)23-20(25)17-13-26-18(22-17)8-9-21;;/h3-7,13-15,19H,8-12,21H2,1-2H3,(H,23,25);2*1H
InChIKeyXYBIWUDUKWIVLY-UHFFFAOYSA-N
XLogP3.37
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-aminoethyl)-N-[(1-benzylpiperidin-4-yl)methyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 120645364
N-[(3S)-1-benzylpyrrolidin-3-yl]-2-propyl-1,3-thiazole-4-carboxamide
CID 72893525
2-(2-aminoethyl)-N-[(4-benzylmorpholin-2-yl)methyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 120639786
2-(2-aminoethyl)-N-(1-benzylpiperidin-4-yl)-N-methyl-1,3-thiazole-4-carboxamide;dihydrochloride
CID 120646306
2-(2-aminoethyl)-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120616033
2-(2-aminoethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide;trihydrochloride
CID 120647909
2-(2-aminoethyl)-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 120641597
2-(2-aminoethyl)-N-(5-methyl-2-oxo-1-phenylpyrrolidin-3-yl)-1,3-thiazole-4-carboxamide
CID 120636505
2-(2-aminoethyl)-N-(1-ethylpiperidin-4-yl)-1,3-thiazole-4-carboxamide;dihydrochloride
CID 120640032
2-(2-aminoethyl)-N-[1-(phenylcarbamoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 120619547
3-amino-N-(1-benzyl-3,5-dimethylpiperidin-4-yl)benzamide;dihydrochloride
CID 119889790
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-benzyl-1,4-diazepan-1-yl)methanone
CID 120615804

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-N-(1-benzyl-3,5-dimethylpiperidin-4-yl)-1,3-thiazole-4-carboxamide;dihydrochloride?
The IUPAC name of 2-(2-aminoethyl)-N-(1-benzyl-3,5-dimethylpiperidin-4-yl)-1,3-thiazole-4-carboxamide;dihydrochloride (CID 120647090) is 2-(2-aminoethyl)-N-(1-benzyl-3,5-dimethylpiperidin-4-yl)-1,3-thiazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for 2-(2-aminoethyl)-N-(1-benzyl-3,5-dimethylpiperidin-4-yl)-1,3-thiazole-4-carboxamide;dihydrochloride?
The canonical SMILES for 2-(2-aminoethyl)-N-(1-benzyl-3,5-dimethylpiperidin-4-yl)-1,3-thiazole-4-carboxamide;dihydrochloride is CC1CN(Cc2ccccc2)CC(C)C1NC(=O)c1csc(CCN)n1.Cl.Cl.
What is the InChIKey of 2-(2-aminoethyl)-N-(1-benzyl-3,5-dimethylpiperidin-4-yl)-1,3-thiazole-4-carboxamide;dihydrochloride?
The InChIKey is XYBIWUDUKWIVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS.2ClH/c1-14-10-24(12-16-6-4-3-5-7-16)11-15(2)19(14)23-20(25)17-13-26-18(22-17)8-9-21;;/h3-7,13-15,19H,8-12,21H2,1-2H3,(H,23,25);2*1H.
What are the key properties of 2-(2-aminoethyl)-N-(1-benzyl-3,5-dimethylpiperidin-4-yl)-1,3-thiazole-4-carboxamide;dihydrochloride?
2-(2-aminoethyl)-N-(1-benzyl-3,5-dimethylpiperidin-4-yl)-1,3-thiazole-4-carboxamide;dihydrochloride has a molecular weight of 445.46 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-N-(1-benzyl-3,5-dimethylpiperidin-4-yl)-1,3-thiazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 120647090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).