2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone

C16H16ClN3O2 — CID 167852418

IUPAC2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESO=C(Cc1coc(-c2ccc(Cl)cc2)n1)N1C[C@@H]2C[C@H]1CN2
InChIInChI=1S/C16H16ClN3O2/c17-11-3-1-10(2-4-11)16-19-13(9-22-16)6-15(21)20-8-12-5-14(20)7-18-12/h1-4,9,12,14,18H,5-8H2/t12-,14-/m0/s1
InChIKeyPDMCBBUYVOEDHF-JSGCOSHPSA-N
MW317.78 g/mol
LogP2.11
Rot. Bonds3

About 2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone

2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (PubChem CID 167852418) has the molecular formula C16H16ClN3O2 and a molecular weight of 317.78 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
PubChem CID167852418
Molecular FormulaC16H16ClN3O2
Molecular Weight317.78 g/mol
Exact Mass317.09
IUPAC Name2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESO=C(Cc1coc(-c2ccc(Cl)cc2)n1)N1C[C@@H]2C[C@H]1CN2
InChIInChI=1S/C16H16ClN3O2/c17-11-3-1-10(2-4-11)16-19-13(9-22-16)6-15(21)20-8-12-5-14(20)7-18-12/h1-4,9,12,14,18H,5-8H2/t12-,14-/m0/s1
InChIKeyPDMCBBUYVOEDHF-JSGCOSHPSA-N
XLogP2.11
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]ethanone;hydrochloride
CID 120658276
2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 124697594
1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]ethanone
CID 124702286
(3R)-4-[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]morpholine-3-carboxylic acid
CID 125119510
(3S)-1-[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]pyrrolidine-3-carboxylic acid
CID 124703265
2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride
CID 120995020
3-[(2S)-1-[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]piperidin-2-yl]propanoic acid
CID 124699674
1-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methyl]pyrrolidine-3,4-diol
CID 106672993
2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone
CID 119546423
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]ethanone;hydrochloride
CID 119596276
2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-N-(2-methyl-2-azabicyclo[2.2.2]octan-6-yl)acetamide
CID 167798158
2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-N-(3-methylpiperidin-4-yl)acetamide
CID 120556031

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The IUPAC name of 2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (CID 167852418) is 2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The canonical SMILES for 2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is O=C(Cc1coc(-c2ccc(Cl)cc2)n1)N1C[C@@H]2C[C@H]1CN2.
What is the InChIKey of 2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The InChIKey is PDMCBBUYVOEDHF-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H16ClN3O2/c17-11-3-1-10(2-4-11)16-19-13(9-22-16)6-15(21)20-8-12-5-14(20)7-18-12/h1-4,9,12,14,18H,5-8H2/t12-,14-/m0/s1.
What are the key properties of 2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone has a molecular weight of 317.78 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is sourced from PubChem (CID 167852418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).