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

C16H22Cl2N4OS — CID 119423521

IUPAC1-[4-(aminomethyl)piperidin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride
SMILESCl.Cl.NCC1CCN(C(=O)Cc2csc(-c3cccnc3)n2)CC1
InChIInChI=1S/C16H20N4OS.2ClH/c17-9-12-3-6-20(7-4-12)15(21)8-14-11-22-16(19-14)13-2-1-5-18-10-13;;/h1-2,5,10-12H,3-4,6-9,17H2;2*1H
InChIKeyRBMRDHUFZKNXMA-UHFFFAOYSA-N
MW389.35 g/mol
LogP2.79
Rot. Bonds4

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

1-[4-(aminomethyl)piperidin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride (PubChem CID 119423521) has the molecular formula C16H22Cl2N4OS and a molecular weight of 389.35 g/mol. Its IUPAC name is 1-[4-(aminomethyl)piperidin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride.

Molecular Properties

Compound Name1-[4-(aminomethyl)piperidin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride
PubChem CID119423521
Molecular FormulaC16H22Cl2N4OS
Molecular Weight389.35 g/mol
Exact Mass388.09
IUPAC Name1-[4-(aminomethyl)piperidin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride
SMILESCl.Cl.NCC1CCN(C(=O)Cc2csc(-c3cccnc3)n2)CC1
InChIInChI=1S/C16H20N4OS.2ClH/c17-9-12-3-6-20(7-4-12)15(21)8-14-11-22-16(19-14)13-2-1-5-18-10-13;;/h1-2,5,10-12H,3-4,6-9,17H2;2*1H
InChIKeyRBMRDHUFZKNXMA-UHFFFAOYSA-N
XLogP2.79
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.35
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-(aminomethyl)piperidin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride with MolForge

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Related Compounds

1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride
CID 119540676
1-piperazin-1-yl-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
CID 39161804
1-[2-(aminomethyl)piperidin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride
CID 119468149
2-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 39080939
1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
CID 134059948
1-[4-(2-methylpropyl)piperazin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
CID 134061266
1-(4-benzhydrylpiperazin-1-yl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
CID 39080984
1-(4-benzylpiperidin-1-yl)-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 39081188
1-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)propanoyl]piperidine-4-carbonitrile
CID 110409898
1-[4-(furan-3-carbonyl)piperazin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
CID 134021958
1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
CID 55563635
N-cyclohexyl-N-methyl-4-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]piperazine-1-sulfonamide
CID 55599294

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)piperidin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride?
The IUPAC name of 1-[4-(aminomethyl)piperidin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride (CID 119423521) is 1-[4-(aminomethyl)piperidin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride.
What is the SMILES notation for 1-[4-(aminomethyl)piperidin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride?
The canonical SMILES for 1-[4-(aminomethyl)piperidin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride is Cl.Cl.NCC1CCN(C(=O)Cc2csc(-c3cccnc3)n2)CC1.
What is the InChIKey of 1-[4-(aminomethyl)piperidin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride?
The InChIKey is RBMRDHUFZKNXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS.2ClH/c17-9-12-3-6-20(7-4-12)15(21)8-14-11-22-16(19-14)13-2-1-5-18-10-13;;/h1-2,5,10-12H,3-4,6-9,17H2;2*1H.
What are the key properties of 1-[4-(aminomethyl)piperidin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride?
1-[4-(aminomethyl)piperidin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride has a molecular weight of 389.35 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)piperidin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride is sourced from PubChem (CID 119423521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).