2-(ethenylamino)-N-[2-methyl-5-[5-[[(3R)-oxolan-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]prop-2-enamide;nickel

C19H21N4NiO3- — CID 178051576

IUPAC2-(ethenylamino)-N-[2-methyl-5-[5-[[(3R)-oxolan-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]prop-2-enamide;nickel
SMILES[H]/[C-]=C(/NC=C)C(=O)Nc1cc(-c2noc(C[C@H]3CCOC3)n2)ccc1C.[Ni]
InChIInChI=1S/C19H21N4O3.Ni/c1-4-20-13(3)19(24)21-16-10-15(6-5-12(16)2)18-22-17(26-23-18)9-14-7-8-25-11-14;/h3-6,10,14,20H,1,7-9,11H2,2H3,(H,21,24);/q-1;/t14-;/m1./s1
InChIKeyXJAVHQAYSNGUKE-PFEQFJNWSA-N
MW412.10 g/mol
LogP2.61
Rot. Bonds7

About 2-(ethenylamino)-N-[2-methyl-5-[5-[[(3R)-oxolan-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]prop-2-enamide;nickel

2-(ethenylamino)-N-[2-methyl-5-[5-[[(3R)-oxolan-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]prop-2-enamide;nickel (PubChem CID 178051576) has the molecular formula C19H21N4NiO3- and a molecular weight of 412.10 g/mol. Its IUPAC name is 2-(ethenylamino)-N-[2-methyl-5-[5-[[(3R)-oxolan-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]prop-2-enamide;nickel.

Molecular Properties

Compound Name2-(ethenylamino)-N-[2-methyl-5-[5-[[(3R)-oxolan-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]prop-2-enamide;nickel
PubChem CID178051576
Molecular FormulaC19H21N4NiO3-
Molecular Weight412.10 g/mol
Exact Mass411.10
IUPAC Name2-(ethenylamino)-N-[2-methyl-5-[5-[[(3R)-oxolan-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]prop-2-enamide;nickel
SMILES[H]/[C-]=C(/NC=C)C(=O)Nc1cc(-c2noc(C[C@H]3CCOC3)n2)ccc1C.[Ni]
InChIInChI=1S/C19H21N4O3.Ni/c1-4-20-13(3)19(24)21-16-10-15(6-5-12(16)2)18-22-17(26-23-18)9-14-7-8-25-11-14;/h3-6,10,14,20H,1,7-9,11H2,2H3,(H,21,24);/q-1;/t14-;/m1./s1
InChIKeyXJAVHQAYSNGUKE-PFEQFJNWSA-N
XLogP2.61
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.10
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(ethenylamino)-N-[2-methyl-5-[5-[[(3R)-oxolan-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]prop-2-enamide;nickel?
The IUPAC name of 2-(ethenylamino)-N-[2-methyl-5-[5-[[(3R)-oxolan-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]prop-2-enamide;nickel (CID 178051576) is 2-(ethenylamino)-N-[2-methyl-5-[5-[[(3R)-oxolan-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]prop-2-enamide;nickel.
What is the SMILES notation for 2-(ethenylamino)-N-[2-methyl-5-[5-[[(3R)-oxolan-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]prop-2-enamide;nickel?
The canonical SMILES for 2-(ethenylamino)-N-[2-methyl-5-[5-[[(3R)-oxolan-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]prop-2-enamide;nickel is [H]/[C-]=C(/NC=C)C(=O)Nc1cc(-c2noc(C[C@H]3CCOC3)n2)ccc1C.[Ni].
What is the InChIKey of 2-(ethenylamino)-N-[2-methyl-5-[5-[[(3R)-oxolan-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]prop-2-enamide;nickel?
The InChIKey is XJAVHQAYSNGUKE-PFEQFJNWSA-N. The full InChI is InChI=1S/C19H21N4O3.Ni/c1-4-20-13(3)19(24)21-16-10-15(6-5-12(16)2)18-22-17(26-23-18)9-14-7-8-25-11-14;/h3-6,10,14,20H,1,7-9,11H2,2H3,(H,21,24);/q-1;/t14-;/m1./s1.
What are the key properties of 2-(ethenylamino)-N-[2-methyl-5-[5-[[(3R)-oxolan-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]prop-2-enamide;nickel?
2-(ethenylamino)-N-[2-methyl-5-[5-[[(3R)-oxolan-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]prop-2-enamide;nickel has a molecular weight of 412.10 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethenylamino)-N-[2-methyl-5-[5-[[(3R)-oxolan-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]prop-2-enamide;nickel is sourced from PubChem (CID 178051576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).