2-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride

C16H26Cl3N3O2S — CID 120797093

IUPAC2-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride
SMILESCl.Cl.NC(C(=O)N1CCN(Cc2ccc(Cl)s2)CC1)C1CCOCC1
InChIInChI=1S/C16H24ClN3O2S.2ClH/c17-14-2-1-13(23-14)11-19-5-7-20(8-6-19)16(21)15(18)12-3-9-22-10-4-12;;/h1-2,12,15H,3-11,18H2;2*1H
InChIKeyZHKZENHGFKOMGO-UHFFFAOYSA-N
MW430.83 g/mol
LogP2.64
Rot. Bonds4

About 2-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride

2-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride (PubChem CID 120797093) has the molecular formula C16H26Cl3N3O2S and a molecular weight of 430.83 g/mol. Its IUPAC name is 2-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride.

Molecular Properties

Compound Name2-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride
PubChem CID120797093
Molecular FormulaC16H26Cl3N3O2S
Molecular Weight430.83 g/mol
Exact Mass429.08
IUPAC Name2-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride
SMILESCl.Cl.NC(C(=O)N1CCN(Cc2ccc(Cl)s2)CC1)C1CCOCC1
InChIInChI=1S/C16H24ClN3O2S.2ClH/c17-14-2-1-13(23-14)11-19-5-7-20(8-6-19)16(21)15(18)12-3-9-22-10-4-12;;/h1-2,12,15H,3-11,18H2;2*1H
InChIKeyZHKZENHGFKOMGO-UHFFFAOYSA-N
XLogP2.64
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.83
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride with MolForge

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Related Compounds

(2R)-2-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 79013048
2-amino-1-(4-benzyl-1,4-diazepan-1-yl)-2-(oxan-4-yl)ethanone
CID 120782467
2-amino-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride
CID 120797085
(2R)-2-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]pentan-1-one
CID 103813295
3-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-methoxypropan-1-one
CID 106111928
2-amino-2-(oxan-4-yl)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 120801574
5-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-methylpentan-1-one
CID 104684302
2-amino-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride
CID 120799077
2-(aminomethyl)-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]butan-1-one
CID 65230256
2-bromo-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]butan-1-one
CID 62854509
2-amino-1-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone
CID 120801420
ethyl 4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxylate
CID 11748243

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride?
The IUPAC name of 2-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride (CID 120797093) is 2-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride.
What is the SMILES notation for 2-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride?
The canonical SMILES for 2-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride is Cl.Cl.NC(C(=O)N1CCN(Cc2ccc(Cl)s2)CC1)C1CCOCC1.
What is the InChIKey of 2-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride?
The InChIKey is ZHKZENHGFKOMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O2S.2ClH/c17-14-2-1-13(23-14)11-19-5-7-20(8-6-19)16(21)15(18)12-3-9-22-10-4-12;;/h1-2,12,15H,3-11,18H2;2*1H.
What are the key properties of 2-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride?
2-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride has a molecular weight of 430.83 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride is sourced from PubChem (CID 120797093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).