methylidene-[4-methyl-3-(2-pyridin-3-ylethynyl)benzoyl]-(4-propan-2-yl-1,3-oxazol-2-yl)azanium

C22H20N3O2+ — CID 155747565

IUPACmethylidene-[4-methyl-3-(2-pyridin-3-ylethynyl)benzoyl]-(4-propan-2-yl-1,3-oxazol-2-yl)azanium
SMILESC=[N+](C(=O)c1ccc(C)c(C#Cc2cccnc2)c1)c1nc(C(C)C)co1
InChIInChI=1S/C22H20N3O2/c1-15(2)20-14-27-22(24-20)25(4)21(26)19-9-7-16(3)18(12-19)10-8-17-6-5-11-23-13-17/h5-7,9,11-15H,4H2,1-3H3/q+1
InChIKeyLYXKFNSFPXBYIP-UHFFFAOYSA-N
MW358.42 g/mol
LogP4.09
Rot. Bonds3

About methylidene-[4-methyl-3-(2-pyridin-3-ylethynyl)benzoyl]-(4-propan-2-yl-1,3-oxazol-2-yl)azanium

methylidene-[4-methyl-3-(2-pyridin-3-ylethynyl)benzoyl]-(4-propan-2-yl-1,3-oxazol-2-yl)azanium (PubChem CID 155747565) has the molecular formula C22H20N3O2+ and a molecular weight of 358.42 g/mol. Its IUPAC name is methylidene-[4-methyl-3-(2-pyridin-3-ylethynyl)benzoyl]-(4-propan-2-yl-1,3-oxazol-2-yl)azanium.

Molecular Properties

Compound Namemethylidene-[4-methyl-3-(2-pyridin-3-ylethynyl)benzoyl]-(4-propan-2-yl-1,3-oxazol-2-yl)azanium
PubChem CID155747565
Molecular FormulaC22H20N3O2+
Molecular Weight358.42 g/mol
Exact Mass358.16
IUPAC Namemethylidene-[4-methyl-3-(2-pyridin-3-ylethynyl)benzoyl]-(4-propan-2-yl-1,3-oxazol-2-yl)azanium
SMILESC=[N+](C(=O)c1ccc(C)c(C#Cc2cccnc2)c1)c1nc(C(C)C)co1
InChIInChI=1S/C22H20N3O2/c1-15(2)20-14-27-22(24-20)25(4)21(26)19-9-7-16(3)18(12-19)10-8-17-6-5-11-23-13-17/h5-7,9,11-15H,4H2,1-3H3/q+1
InChIKeyLYXKFNSFPXBYIP-UHFFFAOYSA-N
XLogP4.09
TPSA59.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methylidene-[4-methyl-3-(2-pyridin-3-ylethynyl)benzoyl]-(4-propan-2-yl-1,3-oxazol-2-yl)azanium?
The IUPAC name of methylidene-[4-methyl-3-(2-pyridin-3-ylethynyl)benzoyl]-(4-propan-2-yl-1,3-oxazol-2-yl)azanium (CID 155747565) is methylidene-[4-methyl-3-(2-pyridin-3-ylethynyl)benzoyl]-(4-propan-2-yl-1,3-oxazol-2-yl)azanium.
What is the SMILES notation for methylidene-[4-methyl-3-(2-pyridin-3-ylethynyl)benzoyl]-(4-propan-2-yl-1,3-oxazol-2-yl)azanium?
The canonical SMILES for methylidene-[4-methyl-3-(2-pyridin-3-ylethynyl)benzoyl]-(4-propan-2-yl-1,3-oxazol-2-yl)azanium is C=[N+](C(=O)c1ccc(C)c(C#Cc2cccnc2)c1)c1nc(C(C)C)co1.
What is the InChIKey of methylidene-[4-methyl-3-(2-pyridin-3-ylethynyl)benzoyl]-(4-propan-2-yl-1,3-oxazol-2-yl)azanium?
The InChIKey is LYXKFNSFPXBYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N3O2/c1-15(2)20-14-27-22(24-20)25(4)21(26)19-9-7-16(3)18(12-19)10-8-17-6-5-11-23-13-17/h5-7,9,11-15H,4H2,1-3H3/q+1.
What are the key properties of methylidene-[4-methyl-3-(2-pyridin-3-ylethynyl)benzoyl]-(4-propan-2-yl-1,3-oxazol-2-yl)azanium?
methylidene-[4-methyl-3-(2-pyridin-3-ylethynyl)benzoyl]-(4-propan-2-yl-1,3-oxazol-2-yl)azanium has a molecular weight of 358.42 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methylidene-[4-methyl-3-(2-pyridin-3-ylethynyl)benzoyl]-(4-propan-2-yl-1,3-oxazol-2-yl)azanium is sourced from PubChem (CID 155747565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).