1-[4-[(1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carbonyl]piperazin-1-yl]ethanone

C23H28N4O4 — CID 171336823

IUPAC1-[4-[(1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]2c2nc(COc3ccccc3)no2)CC1
InChIInChI=1S/C23H28N4O4/c1-15(28)26-9-11-27(12-10-26)23(29)21-17-8-7-16(13-17)20(21)22-24-19(25-31-22)14-30-18-5-3-2-4-6-18/h2-6,16-17,20-21H,7-14H2,1H3/t16-,17+,20+,21+/m1/s1
InChIKeyVNGVDABXEQALDL-SEONNTABSA-N
MW424.50 g/mol
LogP2.47
Rot. Bonds5

About 1-[4-[(1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carbonyl]piperazin-1-yl]ethanone

1-[4-[(1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carbonyl]piperazin-1-yl]ethanone (PubChem CID 171336823) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is 1-[4-[(1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carbonyl]piperazin-1-yl]ethanone
PubChem CID171336823
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name1-[4-[(1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]2c2nc(COc3ccccc3)no2)CC1
InChIInChI=1S/C23H28N4O4/c1-15(28)26-9-11-27(12-10-26)23(29)21-17-8-7-16(13-17)20(21)22-24-19(25-31-22)14-30-18-5-3-2-4-6-18/h2-6,16-17,20-21H,7-14H2,1H3/t16-,17+,20+,21+/m1/s1
InChIKeyVNGVDABXEQALDL-SEONNTABSA-N
XLogP2.47
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[(1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carbonyl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[(1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carbonyl]piperazin-1-yl]ethanone (CID 171336823) is 1-[4-[(1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carbonyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]2c2nc(COc3ccccc3)no2)CC1.
What is the InChIKey of 1-[4-[(1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is VNGVDABXEQALDL-SEONNTABSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-15(28)26-9-11-27(12-10-26)23(29)21-17-8-7-16(13-17)20(21)22-24-19(25-31-22)14-30-18-5-3-2-4-6-18/h2-6,16-17,20-21H,7-14H2,1H3/t16-,17+,20+,21+/m1/s1.
What are the key properties of 1-[4-[(1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carbonyl]piperazin-1-yl]ethanone?
1-[4-[(1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 424.50 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 171336823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).