1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride

C16H21Cl2N3O2S — CID 119635255

IUPAC1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride
SMILESCl.Cl.O=C(Cc1coc(-c2cccs2)n1)N1CCC2CCC(C1)N2
InChIInChI=1S/C16H19N3O2S.2ClH/c20-15(19-6-5-11-3-4-12(9-19)17-11)8-13-10-21-16(18-13)14-2-1-7-22-14;;/h1-2,7,10-12,17H,3-6,8-9H2;2*1H
InChIKeyMWVIHLDQOZUVMG-UHFFFAOYSA-N
MW390.34 g/mol
LogP3.14
Rot. Bonds3

About 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride (PubChem CID 119635255) has the molecular formula C16H21Cl2N3O2S and a molecular weight of 390.34 g/mol. Its IUPAC name is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride.

Molecular Properties

Compound Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride
PubChem CID119635255
Molecular FormulaC16H21Cl2N3O2S
Molecular Weight390.34 g/mol
Exact Mass389.07
IUPAC Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride
SMILESCl.Cl.O=C(Cc1coc(-c2cccs2)n1)N1CCC2CCC(C1)N2
InChIInChI=1S/C16H19N3O2S.2ClH/c20-15(19-6-5-11-3-4-12(9-19)17-11)8-13-10-21-16(18-13)14-2-1-7-22-14;;/h1-2,7,10-12,17H,3-6,8-9H2;2*1H
InChIKeyMWVIHLDQOZUVMG-UHFFFAOYSA-N
XLogP3.14
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.34
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-aminopiperidin-1-yl)-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone
CID 119377508
1-[2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]piperidine-3-carboxylic acid
CID 119167729
2-[(2S)-4-[2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]morpholin-2-yl]acetic acid
CID 124702570
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride
CID 119661796
N-(2-aminoethyl)-1-[2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]piperidine-3-carboxamide
CID 119479550
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-thiophen-2-ylpropan-1-one;hydrochloride
CID 119636692
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-thiophen-2-ylpropan-1-one
CID 119636693
1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride
CID 119596982
4-[2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]morpholine-3-carboxylic acid
CID 119216735
1-(2,3-dihydropyrido[2,3-b][1,4]thiazin-1-yl)-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone
CID 71999266
1-[(5S,7R)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone
CID 95612158
2-(2-tert-butyl-1,3-thiazol-4-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;dihydrochloride
CID 119639417

Frequently Asked Questions

What is the IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride?
The IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride (CID 119635255) is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride.
What is the SMILES notation for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride?
The canonical SMILES for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride is Cl.Cl.O=C(Cc1coc(-c2cccs2)n1)N1CCC2CCC(C1)N2.
What is the InChIKey of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride?
The InChIKey is MWVIHLDQOZUVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S.2ClH/c20-15(19-6-5-11-3-4-12(9-19)17-11)8-13-10-21-16(18-13)14-2-1-7-22-14;;/h1-2,7,10-12,17H,3-6,8-9H2;2*1H.
What are the key properties of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride?
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride has a molecular weight of 390.34 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride is sourced from PubChem (CID 119635255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).