4-(1,3-benzoxazol-2-yl)-N-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazine-1-carboxamide

C20H24N4O2 — CID 119071283

IUPAC4-(1,3-benzoxazol-2-yl)-N-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazine-1-carboxamide
SMILESO=C(NC[C@@H]1C[C@@H]2C=C[C@H]1C2)N1CCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C20H24N4O2/c25-19(21-13-16-12-14-5-6-15(16)11-14)23-7-9-24(10-8-23)20-22-17-3-1-2-4-18(17)26-20/h1-6,14-16H,7-13H2,(H,21,25)/t14-,15+,16+/m1/s1
InChIKeyMCMAAECWONDLGH-PMPSAXMXSA-N
MW352.44 g/mol
LogP2.87
Rot. Bonds3

About 4-(1,3-benzoxazol-2-yl)-N-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazine-1-carboxamide

4-(1,3-benzoxazol-2-yl)-N-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazine-1-carboxamide (PubChem CID 119071283) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-yl)-N-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzoxazol-2-yl)-N-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazine-1-carboxamide
PubChem CID119071283
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name4-(1,3-benzoxazol-2-yl)-N-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazine-1-carboxamide
SMILESO=C(NC[C@@H]1C[C@@H]2C=C[C@H]1C2)N1CCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C20H24N4O2/c25-19(21-13-16-12-14-5-6-15(16)11-14)23-7-9-24(10-8-23)20-22-17-3-1-2-4-18(17)26-20/h1-6,14-16H,7-13H2,(H,21,25)/t14-,15+,16+/m1/s1
InChIKeyMCMAAECWONDLGH-PMPSAXMXSA-N
XLogP2.87
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-2-yl)-N-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazine-1-carboxamide?
The IUPAC name of 4-(1,3-benzoxazol-2-yl)-N-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazine-1-carboxamide (CID 119071283) is 4-(1,3-benzoxazol-2-yl)-N-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(1,3-benzoxazol-2-yl)-N-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(1,3-benzoxazol-2-yl)-N-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazine-1-carboxamide is O=C(NC[C@@H]1C[C@@H]2C=C[C@H]1C2)N1CCN(c2nc3ccccc3o2)CC1.
What is the InChIKey of 4-(1,3-benzoxazol-2-yl)-N-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazine-1-carboxamide?
The InChIKey is MCMAAECWONDLGH-PMPSAXMXSA-N. The full InChI is InChI=1S/C20H24N4O2/c25-19(21-13-16-12-14-5-6-15(16)11-14)23-7-9-24(10-8-23)20-22-17-3-1-2-4-18(17)26-20/h1-6,14-16H,7-13H2,(H,21,25)/t14-,15+,16+/m1/s1.
What are the key properties of 4-(1,3-benzoxazol-2-yl)-N-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazine-1-carboxamide?
4-(1,3-benzoxazol-2-yl)-N-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazine-1-carboxamide has a molecular weight of 352.44 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-2-yl)-N-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 119071283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).