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

C17H25Cl2N3O3S — CID 119663090

IUPAC1-[4-(3-aminopropoxy)piperidin-1-yl]-2-[2-(furan-3-yl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
SMILESCl.Cl.NCCCOC1CCN(C(=O)Cc2csc(-c3ccoc3)n2)CC1
InChIInChI=1S/C17H23N3O3S.2ClH/c18-5-1-8-23-15-2-6-20(7-3-15)16(21)10-14-12-24-17(19-14)13-4-9-22-11-13;;/h4,9,11-12,15H,1-3,5-8,10,18H2;2*1H
InChIKeyNVJOPBMAJMLSFN-UHFFFAOYSA-N
MW422.38 g/mol
LogP3.15
Rot. Bonds7

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

1-[4-(3-aminopropoxy)piperidin-1-yl]-2-[2-(furan-3-yl)-1,3-thiazol-4-yl]ethanone;dihydrochloride (PubChem CID 119663090) has the molecular formula C17H25Cl2N3O3S and a molecular weight of 422.38 g/mol. Its IUPAC name is 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-[2-(furan-3-yl)-1,3-thiazol-4-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name1-[4-(3-aminopropoxy)piperidin-1-yl]-2-[2-(furan-3-yl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
PubChem CID119663090
Molecular FormulaC17H25Cl2N3O3S
Molecular Weight422.38 g/mol
Exact Mass421.10
IUPAC Name1-[4-(3-aminopropoxy)piperidin-1-yl]-2-[2-(furan-3-yl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
SMILESCl.Cl.NCCCOC1CCN(C(=O)Cc2csc(-c3ccoc3)n2)CC1
InChIInChI=1S/C17H23N3O3S.2ClH/c18-5-1-8-23-15-2-6-20(7-3-15)16(21)10-14-12-24-17(19-14)13-4-9-22-11-13;;/h4,9,11-12,15H,1-3,5-8,10,18H2;2*1H
InChIKeyNVJOPBMAJMLSFN-UHFFFAOYSA-N
XLogP3.15
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.38
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-[2-(furan-3-yl)-1,3-thiazol-4-yl]ethanone;dihydrochloride?
The IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-[2-(furan-3-yl)-1,3-thiazol-4-yl]ethanone;dihydrochloride (CID 119663090) is 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-[2-(furan-3-yl)-1,3-thiazol-4-yl]ethanone;dihydrochloride.
What is the SMILES notation for 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-[2-(furan-3-yl)-1,3-thiazol-4-yl]ethanone;dihydrochloride?
The canonical SMILES for 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-[2-(furan-3-yl)-1,3-thiazol-4-yl]ethanone;dihydrochloride is Cl.Cl.NCCCOC1CCN(C(=O)Cc2csc(-c3ccoc3)n2)CC1.
What is the InChIKey of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-[2-(furan-3-yl)-1,3-thiazol-4-yl]ethanone;dihydrochloride?
The InChIKey is NVJOPBMAJMLSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S.2ClH/c18-5-1-8-23-15-2-6-20(7-3-15)16(21)10-14-12-24-17(19-14)13-4-9-22-11-13;;/h4,9,11-12,15H,1-3,5-8,10,18H2;2*1H.
What are the key properties of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-[2-(furan-3-yl)-1,3-thiazol-4-yl]ethanone;dihydrochloride?
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-[2-(furan-3-yl)-1,3-thiazol-4-yl]ethanone;dihydrochloride has a molecular weight of 422.38 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-[2-(furan-3-yl)-1,3-thiazol-4-yl]ethanone;dihydrochloride is sourced from PubChem (CID 119663090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).