2-amino-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride

C17H30Cl2N4O2S — CID 120799077

IUPAC2-amino-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride
SMILESCCc1nc(CN2CCN(C(=O)C(N)C3CCOCC3)CC2)cs1.Cl.Cl
InChIInChI=1S/C17H28N4O2S.2ClH/c1-2-15-19-14(12-24-15)11-20-5-7-21(8-6-20)17(22)16(18)13-3-9-23-10-4-13;;/h12-13,16H,2-11,18H2,1H3;2*1H
InChIKeyDDPOREPTVMLTQH-UHFFFAOYSA-N
MW425.43 g/mol
LogP1.95
Rot. Bonds5

About 2-amino-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride

2-amino-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride (PubChem CID 120799077) has the molecular formula C17H30Cl2N4O2S and a molecular weight of 425.43 g/mol. Its IUPAC name is 2-amino-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride.

Molecular Properties

Compound Name2-amino-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride
PubChem CID120799077
Molecular FormulaC17H30Cl2N4O2S
Molecular Weight425.43 g/mol
Exact Mass424.15
IUPAC Name2-amino-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride
SMILESCCc1nc(CN2CCN(C(=O)C(N)C3CCOCC3)CC2)cs1.Cl.Cl
InChIInChI=1S/C17H28N4O2S.2ClH/c1-2-15-19-14(12-24-15)11-20-5-7-21(8-6-20)17(22)16(18)13-3-9-23-10-4-13;;/h12-13,16H,2-11,18H2,1H3;2*1H
InChIKeyDDPOREPTVMLTQH-UHFFFAOYSA-N
XLogP1.95
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-1-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone
CID 120800306
2-amino-2-(oxan-4-yl)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 120801574
2-amino-1-[4-(5-ethyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride
CID 120800589
2-amino-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 119864313
[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-morpholin-3-ylmethanone;dihydrochloride
CID 119864310
2-amino-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride
CID 120797085
2-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride
CID 120797093
2-amino-2-(oxan-4-yl)-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone;trihydrochloride
CID 120801673
2-amino-1-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone
CID 120801420
1-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]ethanamine;dihydrochloride
CID 119920780
2-amino-1-(4-benzyl-1,4-diazepan-1-yl)-2-(oxan-4-yl)ethanone
CID 120782467
2-amino-2-(oxan-4-yl)-1-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]ethanone
CID 120800962

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride?
The IUPAC name of 2-amino-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride (CID 120799077) is 2-amino-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride.
What is the SMILES notation for 2-amino-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride?
The canonical SMILES for 2-amino-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride is CCc1nc(CN2CCN(C(=O)C(N)C3CCOCC3)CC2)cs1.Cl.Cl.
What is the InChIKey of 2-amino-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride?
The InChIKey is DDPOREPTVMLTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2S.2ClH/c1-2-15-19-14(12-24-15)11-20-5-7-21(8-6-20)17(22)16(18)13-3-9-23-10-4-13;;/h12-13,16H,2-11,18H2,1H3;2*1H.
What are the key properties of 2-amino-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride?
2-amino-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride has a molecular weight of 425.43 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride is sourced from PubChem (CID 120799077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).