N-[4-(azido-cyano-phenylmethyl)phenyl]-2-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)acetamide

C24H19N7O2 — CID 139923393

IUPACN-[4-(azido-cyano-phenylmethyl)phenyl]-2-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)acetamide
SMILESN#CC(N=[N+]=[N-])(c1ccccc1)c1ccc(NC(=O)CC2CC(c3cccnc3)=NO2)cc1
InChIInChI=1S/C24H19N7O2/c25-16-24(30-31-26,18-6-2-1-3-7-18)19-8-10-20(11-9-19)28-23(32)14-21-13-22(29-33-21)17-5-4-12-27-15-17/h1-12,15,21H,13-14H2,(H,28,32)
InChIKeyBGUDAOXRCAAGIE-UHFFFAOYSA-N
MW437.46 g/mol
LogP4.68
Rot. Bonds7

About N-[4-(azido-cyano-phenylmethyl)phenyl]-2-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)acetamide

N-[4-(azido-cyano-phenylmethyl)phenyl]-2-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)acetamide (PubChem CID 139923393) has the molecular formula C24H19N7O2 and a molecular weight of 437.46 g/mol. Its IUPAC name is N-[4-(azido-cyano-phenylmethyl)phenyl]-2-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)acetamide.

Molecular Properties

Compound NameN-[4-(azido-cyano-phenylmethyl)phenyl]-2-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)acetamide
PubChem CID139923393
Molecular FormulaC24H19N7O2
Molecular Weight437.46 g/mol
Exact Mass437.16
IUPAC NameN-[4-(azido-cyano-phenylmethyl)phenyl]-2-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)acetamide
SMILESN#CC(N=[N+]=[N-])(c1ccccc1)c1ccc(NC(=O)CC2CC(c3cccnc3)=NO2)cc1
InChIInChI=1S/C24H19N7O2/c25-16-24(30-31-26,18-6-2-1-3-7-18)19-8-10-20(11-9-19)28-23(32)14-21-13-22(29-33-21)17-5-4-12-27-15-17/h1-12,15,21H,13-14H2,(H,28,32)
InChIKeyBGUDAOXRCAAGIE-UHFFFAOYSA-N
XLogP4.68
TPSA136.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-[4-(chloro-cyano-phenylmethyl)phenyl]-2-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)acetamide;hydrochloride
CID 139923432
N-(4-benzoylphenyl)-2-[(5S)-3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl]acetamide
CID 139923407
N-[4-[ethylamino(phenyl)methyl]phenyl]-2-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)acetamide
CID 139923399
N-[4-(1-cyano-3-hydroxy-1-phenylpropyl)phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 18510768
N-[4-(2,4-difluorobenzoyl)phenyl]-2-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)acetamide
CID 139923414
N-[4-[hydroxy(diphenyl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 18510682
N-[4-[[[2-(4-methylpiperazin-1-yl)acetyl]amino]-phenylmethyl]phenyl]-2-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)acetamide
CID 139923405
N-[4-[(2,4-difluorophenyl)-hydroxymethyl]phenyl]-2-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)acetamide
CID 139923397
N-(4-benzylphenyl)-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 18510700
N-[4-(2-amino-1-morpholin-4-yl-2-oxo-1-phenylethyl)phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide;hydrate
CID 18510744
1-phenyl-3-[[(5R)-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]urea
CID 1481517
(5S)-N-[4-[chloro(phenyl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 69194040

Frequently Asked Questions

What is the IUPAC name of N-[4-(azido-cyano-phenylmethyl)phenyl]-2-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)acetamide?
The IUPAC name of N-[4-(azido-cyano-phenylmethyl)phenyl]-2-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)acetamide (CID 139923393) is N-[4-(azido-cyano-phenylmethyl)phenyl]-2-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)acetamide.
What is the SMILES notation for N-[4-(azido-cyano-phenylmethyl)phenyl]-2-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)acetamide?
The canonical SMILES for N-[4-(azido-cyano-phenylmethyl)phenyl]-2-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)acetamide is N#CC(N=[N+]=[N-])(c1ccccc1)c1ccc(NC(=O)CC2CC(c3cccnc3)=NO2)cc1.
What is the InChIKey of N-[4-(azido-cyano-phenylmethyl)phenyl]-2-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)acetamide?
The InChIKey is BGUDAOXRCAAGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N7O2/c25-16-24(30-31-26,18-6-2-1-3-7-18)19-8-10-20(11-9-19)28-23(32)14-21-13-22(29-33-21)17-5-4-12-27-15-17/h1-12,15,21H,13-14H2,(H,28,32).
What are the key properties of N-[4-(azido-cyano-phenylmethyl)phenyl]-2-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)acetamide?
N-[4-(azido-cyano-phenylmethyl)phenyl]-2-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)acetamide has a molecular weight of 437.46 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azido-cyano-phenylmethyl)phenyl]-2-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)acetamide is sourced from PubChem (CID 139923393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).