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

C17H25Cl2N3O3S — CID 119661796

IUPAC1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride
SMILESCl.Cl.NCCCOC1CCN(C(=O)Cc2coc(-c3cccs3)n2)CC1
InChIInChI=1S/C17H23N3O3S.2ClH/c18-6-2-9-22-14-4-7-20(8-5-14)16(21)11-13-12-23-17(19-13)15-3-1-10-24-15;;/h1,3,10,12,14H,2,4-9,11,18H2;2*1H
InChIKeyFWPGBKFRNVBPTR-UHFFFAOYSA-N
MW422.38 g/mol
LogP3.15
Rot. Bonds7

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

1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride (PubChem CID 119661796) 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-thiophen-2-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride.

Molecular Properties

Compound Name1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride
PubChem CID119661796
Molecular FormulaC17H25Cl2N3O3S
Molecular Weight422.38 g/mol
Exact Mass421.10
IUPAC Name1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride
SMILESCl.Cl.NCCCOC1CCN(C(=O)Cc2coc(-c3cccs3)n2)CC1
InChIInChI=1S/C17H23N3O3S.2ClH/c18-6-2-9-22-14-4-7-20(8-5-14)16(21)11-13-12-23-17(19-13)15-3-1-10-24-15;;/h1,3,10,12,14H,2,4-9,11,18H2;2*1H
InChIKeyFWPGBKFRNVBPTR-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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Related Compounds

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-(aminomethyl)-3-methylpiperidin-1-yl]-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride
CID 119596982
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-(furan-3-yl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
CID 119663090
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 119662769
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2-ethyl-1,3-thiazol-4-yl)ethanone
CID 119662595
N-(2-aminoethyl)-1-[2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]piperidine-3-carboxamide
CID 119479550
1-[2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]piperidine-3-carboxylic acid
CID 119167729
1-[4-(3-aminopropoxy)piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
CID 119661499
[4-(3-aminopropoxy)piperidin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone;hydrochloride
CID 119661567
2-[(2S)-4-[2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]morpholin-2-yl]acetic acid
CID 124702570
4-[2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]morpholine-3-carboxylic acid
CID 119216735

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride?
The IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride (CID 119661796) is 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride.
What is the SMILES notation for 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride?
The canonical SMILES for 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride is Cl.Cl.NCCCOC1CCN(C(=O)Cc2coc(-c3cccs3)n2)CC1.
What is the InChIKey of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride?
The InChIKey is FWPGBKFRNVBPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S.2ClH/c18-6-2-9-22-14-4-7-20(8-5-14)16(21)11-13-12-23-17(19-13)15-3-1-10-24-15;;/h1,3,10,12,14H,2,4-9,11,18H2;2*1H.
What are the key properties of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride?
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2-thiophen-2-yl-1,3-oxazol-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-thiophen-2-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride is sourced from PubChem (CID 119661796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).