2-(1-cyanopyrrolidin-3-ylidene)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide

C18H18N4O2 — CID 153311694

IUPAC2-(1-cyanopyrrolidin-3-ylidene)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide
SMILESCN(Cc1cc(-c2ccccc2)no1)C(=O)C=C1CCN(C#N)C1
InChIInChI=1S/C18H18N4O2/c1-21(18(23)9-14-7-8-22(11-14)13-19)12-16-10-17(20-24-16)15-5-3-2-4-6-15/h2-6,9-10H,7-8,11-12H2,1H3
InChIKeyAAHPDBORUYUVBD-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.41
Rot. Bonds4

About 2-(1-cyanopyrrolidin-3-ylidene)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide

2-(1-cyanopyrrolidin-3-ylidene)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide (PubChem CID 153311694) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 2-(1-cyanopyrrolidin-3-ylidene)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(1-cyanopyrrolidin-3-ylidene)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide
PubChem CID153311694
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name2-(1-cyanopyrrolidin-3-ylidene)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide
SMILESCN(Cc1cc(-c2ccccc2)no1)C(=O)C=C1CCN(C#N)C1
InChIInChI=1S/C18H18N4O2/c1-21(18(23)9-14-7-8-22(11-14)13-19)12-16-10-17(20-24-16)15-5-3-2-4-6-15/h2-6,9-10H,7-8,11-12H2,1H3
InChIKeyAAHPDBORUYUVBD-UHFFFAOYSA-N
XLogP2.41
TPSA73.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', '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-(1-cyanopyrrolidin-3-ylidene)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide?
The IUPAC name of 2-(1-cyanopyrrolidin-3-ylidene)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide (CID 153311694) is 2-(1-cyanopyrrolidin-3-ylidene)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide.
What is the SMILES notation for 2-(1-cyanopyrrolidin-3-ylidene)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide?
The canonical SMILES for 2-(1-cyanopyrrolidin-3-ylidene)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide is CN(Cc1cc(-c2ccccc2)no1)C(=O)C=C1CCN(C#N)C1.
What is the InChIKey of 2-(1-cyanopyrrolidin-3-ylidene)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide?
The InChIKey is AAHPDBORUYUVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-21(18(23)9-14-7-8-22(11-14)13-19)12-16-10-17(20-24-16)15-5-3-2-4-6-15/h2-6,9-10H,7-8,11-12H2,1H3.
What are the key properties of 2-(1-cyanopyrrolidin-3-ylidene)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide?
2-(1-cyanopyrrolidin-3-ylidene)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide has a molecular weight of 322.37 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyanopyrrolidin-3-ylidene)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide is sourced from PubChem (CID 153311694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).