[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;dihydrochloride

C18H23Cl2N3O4 — CID 119493135

IUPAC[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;dihydrochloride
SMILESCNC1CCCN(C(=O)c2ncoc2-c2ccc3c(c2)OCCO3)C1.Cl.Cl
InChIInChI=1S/C18H21N3O4.2ClH/c1-19-13-3-2-6-21(10-13)18(22)16-17(25-11-20-16)12-4-5-14-15(9-12)24-8-7-23-14;;/h4-5,9,11,13,19H,2-3,6-8,10H2,1H3;2*1H
InChIKeyKTDFXBLLWDXMIY-UHFFFAOYSA-N
MW416.31 g/mol
LogP2.78
Rot. Bonds3

About [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;dihydrochloride

[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;dihydrochloride (PubChem CID 119493135) has the molecular formula C18H23Cl2N3O4 and a molecular weight of 416.31 g/mol. Its IUPAC name is [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;dihydrochloride
PubChem CID119493135
Molecular FormulaC18H23Cl2N3O4
Molecular Weight416.31 g/mol
Exact Mass415.11
IUPAC Name[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;dihydrochloride
SMILESCNC1CCCN(C(=O)c2ncoc2-c2ccc3c(c2)OCCO3)C1.Cl.Cl
InChIInChI=1S/C18H21N3O4.2ClH/c1-19-13-3-2-6-21(10-13)18(22)16-17(25-11-20-16)12-4-5-14-15(9-12)24-8-7-23-14;;/h4-5,9,11,13,19H,2-3,6-8,10H2,1H3;2*1H
InChIKeyKTDFXBLLWDXMIY-UHFFFAOYSA-N
XLogP2.78
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.31
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(1-aminoethyl)piperidin-1-yl]-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazol-4-yl]methanone
CID 119596326
2,3-dihydro-1,4-benzodioxin-6-yl-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 71642618
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazol-4-yl]methanone
CID 124612021
N-(4-aminocyclohexyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carboxamide;dihydrochloride
CID 119478540
N-(2-amino-1-cyclohexylethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carboxamide;dihydrochloride
CID 119591754
(3S)-1-[5-(4-methylphenyl)-1,3-oxazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119173905
[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone
CID 42526180
3-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid
CID 175044037
(3-aminopyrrolidin-1-yl)-[5-(4-methylphenyl)-1,3-oxazol-4-yl]methanone;dihydrochloride
CID 119482806
N-[1-[3-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride
CID 119492384
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(oxan-2-ylmethylsulfonyl)-1,3-oxazole-4-carboxamide
CID 166232588
1,3-benzodioxol-5-yl-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone
CID 42517146

Frequently Asked Questions

What is the IUPAC name of [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;dihydrochloride?
The IUPAC name of [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;dihydrochloride (CID 119493135) is [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;dihydrochloride?
The canonical SMILES for [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;dihydrochloride is CNC1CCCN(C(=O)c2ncoc2-c2ccc3c(c2)OCCO3)C1.Cl.Cl.
What is the InChIKey of [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;dihydrochloride?
The InChIKey is KTDFXBLLWDXMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4.2ClH/c1-19-13-3-2-6-21(10-13)18(22)16-17(25-11-20-16)12-4-5-14-15(9-12)24-8-7-23-14;;/h4-5,9,11,13,19H,2-3,6-8,10H2,1H3;2*1H.
What are the key properties of [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;dihydrochloride?
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;dihydrochloride has a molecular weight of 416.31 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119493135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).