2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone

C19H28N4O2 — CID 98762170

IUPAC2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone
SMILESO=C(C[C@@H]1C[C@H]2CC[C@H]1C2)N1CCN(Cc2noc(C3CC3)n2)CC1
InChIInChI=1S/C19H28N4O2/c24-18(11-16-10-13-1-2-15(16)9-13)23-7-5-22(6-8-23)12-17-20-19(25-21-17)14-3-4-14/h13-16H,1-12H2/t13-,15-,16-/m0/s1
InChIKeyJKMPHXOCBVDUJG-BPUTZDHNSA-N
MW344.46 g/mol
LogP2.42
Rot. Bonds5

About 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone

2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone (PubChem CID 98762170) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone
PubChem CID98762170
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone
SMILESO=C(C[C@@H]1C[C@H]2CC[C@H]1C2)N1CCN(Cc2noc(C3CC3)n2)CC1
InChIInChI=1S/C19H28N4O2/c24-18(11-16-10-13-1-2-15(16)9-13)23-7-5-22(6-8-23)12-17-20-19(25-21-17)14-3-4-14/h13-16H,1-12H2/t13-,15-,16-/m0/s1
InChIKeyJKMPHXOCBVDUJG-BPUTZDHNSA-N
XLogP2.42
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone (CID 98762170) is 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone is O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)N1CCN(Cc2noc(C3CC3)n2)CC1.
What is the InChIKey of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone?
The InChIKey is JKMPHXOCBVDUJG-BPUTZDHNSA-N. The full InChI is InChI=1S/C19H28N4O2/c24-18(11-16-10-13-1-2-15(16)9-13)23-7-5-22(6-8-23)12-17-20-19(25-21-17)14-3-4-14/h13-16H,1-12H2/t13-,15-,16-/m0/s1.
What are the key properties of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone?
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone has a molecular weight of 344.46 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 98762170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).