N-[3-[4-[[(3-ethynylbenzoyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]pyridine-2-carboxamide

C26H20N4O3 — CID 42213408

IUPACN-[3-[4-[[(3-ethynylbenzoyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]pyridine-2-carboxamide
SMILESC#Cc1cccc(C(=O)NCc2nc(-c3cccc(NC(=O)c4ccccn4)c3)oc2C)c1
InChIInChI=1S/C26H20N4O3/c1-3-18-8-6-9-19(14-18)24(31)28-16-23-17(2)33-26(30-23)20-10-7-11-21(15-20)29-25(32)22-12-4-5-13-27-22/h1,4-15H,16H2,2H3,(H,28,31)(H,29,32)
InChIKeyDVWRISGAYXFNEX-UHFFFAOYSA-N
MW436.47 g/mol
LogP4.21
Rot. Bonds6

About N-[3-[4-[[(3-ethynylbenzoyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]pyridine-2-carboxamide

N-[3-[4-[[(3-ethynylbenzoyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]pyridine-2-carboxamide (PubChem CID 42213408) has the molecular formula C26H20N4O3 and a molecular weight of 436.47 g/mol. Its IUPAC name is N-[3-[4-[[(3-ethynylbenzoyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[[(3-ethynylbenzoyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]pyridine-2-carboxamide
PubChem CID42213408
Molecular FormulaC26H20N4O3
Molecular Weight436.47 g/mol
Exact Mass436.15
IUPAC NameN-[3-[4-[[(3-ethynylbenzoyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]pyridine-2-carboxamide
SMILESC#Cc1cccc(C(=O)NCc2nc(-c3cccc(NC(=O)c4ccccn4)c3)oc2C)c1
InChIInChI=1S/C26H20N4O3/c1-3-18-8-6-9-19(14-18)24(31)28-16-23-17(2)33-26(30-23)20-10-7-11-21(15-20)29-25(32)22-12-4-5-13-27-22/h1,4-15H,16H2,2H3,(H,28,31)(H,29,32)
InChIKeyDVWRISGAYXFNEX-UHFFFAOYSA-N
XLogP4.21
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-[4-[[(3-ethynylbenzoyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]pyridine-2-carboxamide with MolForge

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Related Compounds

1-Oxo-1-[5-(2-pyridyl)oxazol-2-yl]-7-(3-(tert-butyloxycarbonyl)aminophenyl)hept-6-yne
CID 16735619
3-[4-(Phenylamino)phenyl]-1-[5-(pyridin-2-yl)-1,3-oxazol-2-yl]propan-1-one
CID 16736227
7-(3-Aminophenyl)-1-[5-(pyridin-2-yl)-1,3-oxazol-2-yl]heptan-1-one
CID 16736438
tert-butyl N-(3-{7-oxo-7-[5-(pyridin-2-yl)-1,3-oxazol-2-yl]heptyl}phenyl)carbamate
CID 16736439
N-{2-[ethyl(phenyl)amino]ethyl}-1-{[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-4-carboxamide
CID 3238586
5-{[4-(3-acetamidophenyl)phenyl]methyl}-N-[2-(pyridin-3-yl)ethyl]-1,3-oxazole-4-carboxamide
CID 24901446
5-{[4-(3-acetamidophenyl)phenyl]methyl}-N-[2-(pyridin-4-yl)ethyl]-1,3-oxazole-4-carboxamide
CID 24901447
Phenylpropanoic acid derivative, 55
CID 10296059
Phenylpropanoic acid derivative, 29
CID 44263417
Phenylpropanoic acid derivative, 74
CID 44263427
2-[5-(3-ethynyl-5-fluorophenyl)-4H,5H,6H,7H,8H-[1,3]oxazolo[4,5-c]azepin-2-yl]pyridine
CID 73755220
6-(2-(7-Phenylheptanoyl)oxazol-5-yl)picolinamide
CID 16110716

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[(3-ethynylbenzoyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]pyridine-2-carboxamide?
The IUPAC name of N-[3-[4-[[(3-ethynylbenzoyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]pyridine-2-carboxamide (CID 42213408) is N-[3-[4-[[(3-ethynylbenzoyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[4-[[(3-ethynylbenzoyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]pyridine-2-carboxamide?
The canonical SMILES for N-[3-[4-[[(3-ethynylbenzoyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]pyridine-2-carboxamide is C#Cc1cccc(C(=O)NCc2nc(-c3cccc(NC(=O)c4ccccn4)c3)oc2C)c1.
What is the InChIKey of N-[3-[4-[[(3-ethynylbenzoyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]pyridine-2-carboxamide?
The InChIKey is DVWRISGAYXFNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O3/c1-3-18-8-6-9-19(14-18)24(31)28-16-23-17(2)33-26(30-23)20-10-7-11-21(15-20)29-25(32)22-12-4-5-13-27-22/h1,4-15H,16H2,2H3,(H,28,31)(H,29,32).
What are the key properties of N-[3-[4-[[(3-ethynylbenzoyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]pyridine-2-carboxamide?
N-[3-[4-[[(3-ethynylbenzoyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]pyridine-2-carboxamide has a molecular weight of 436.47 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[[(3-ethynylbenzoyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 42213408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).