1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride

C16H23Cl2N3O2S — CID 119596982

IUPAC1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride
SMILESCC1CCCN(C(=O)Cc2coc(-c3cccs3)n2)C1CN.Cl.Cl
InChIInChI=1S/C16H21N3O2S.2ClH/c1-11-4-2-6-19(13(11)9-17)15(20)8-12-10-21-16(18-12)14-5-3-7-22-14;;/h3,5,7,10-11,13H,2,4,6,8-9,17H2,1H3;2*1H
InChIKeyHEHHYOLTDJEIIU-UHFFFAOYSA-N
MW392.35 g/mol
LogP3.38
Rot. Bonds4

About 1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride

1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride (PubChem CID 119596982) has the molecular formula C16H23Cl2N3O2S and a molecular weight of 392.35 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride.

Molecular Properties

Compound Name1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride
PubChem CID119596982
Molecular FormulaC16H23Cl2N3O2S
Molecular Weight392.35 g/mol
Exact Mass391.09
IUPAC Name1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride
SMILESCC1CCCN(C(=O)Cc2coc(-c3cccs3)n2)C1CN.Cl.Cl
InChIInChI=1S/C16H21N3O2S.2ClH/c1-11-4-2-6-19(13(11)9-17)15(20)8-12-10-21-16(18-12)14-5-3-7-22-14;;/h3,5,7,10-11,13H,2,4,6,8-9,17H2,1H3;2*1H
InChIKeyHEHHYOLTDJEIIU-UHFFFAOYSA-N
XLogP3.38
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.35
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-aminopiperidin-1-yl)-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone
CID 119377508
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride
CID 119661796
1-[2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]piperidine-3-carboxylic acid
CID 119167729
N-(2-aminoethyl)-1-[2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]piperidine-3-carboxamide
CID 119479550
4-[2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]morpholine-3-carboxylic acid
CID 119216735
1-[(2S)-2-[(2R)-1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95758428
1-[(5S,7R)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone
CID 95612158
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride
CID 119635255
1-(2-methylcyclohexyl)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea
CID 42930050
1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(5-methyl-1,2-oxazol-3-yl)ethanone
CID 124696603
(2S,3aR,7aR)-1-[2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125132886
(2S)-1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 119910746

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride?
The IUPAC name of 1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride (CID 119596982) is 1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride.
What is the SMILES notation for 1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride?
The canonical SMILES for 1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride is CC1CCCN(C(=O)Cc2coc(-c3cccs3)n2)C1CN.Cl.Cl.
What is the InChIKey of 1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride?
The InChIKey is HEHHYOLTDJEIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S.2ClH/c1-11-4-2-6-19(13(11)9-17)15(20)8-12-10-21-16(18-12)14-5-3-7-22-14;;/h3,5,7,10-11,13H,2,4,6,8-9,17H2,1H3;2*1H.
What are the key properties of 1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride?
1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride has a molecular weight of 392.35 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride is sourced from PubChem (CID 119596982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).