5-cyano-N-[4-(iodophosphanylamino)-3-(2-oxo-1,3-oxazole-3-carboximidoyl)phenyl]-3-methylpyridine-2-carboxamide

C18H14IN6O3P — CID 155482264

IUPAC5-cyano-N-[4-(iodophosphanylamino)-3-(2-oxo-1,3-oxazole-3-carboximidoyl)phenyl]-3-methylpyridine-2-carboxamide
SMILES[H]/N=C(/c1cc(NC(=O)c2ncc(C#N)cc2C)ccc1NPI)n1ccoc1=O
InChIInChI=1S/C18H14IN6O3P/c1-10-6-11(8-20)9-22-15(10)17(26)23-12-2-3-14(24-29-19)13(7-12)16(21)25-4-5-28-18(25)27/h2-7,9,21,24,29H,1H3,(H,23,26)/b21-16-
InChIKeyPOMSHQZYUWASMM-PGMHBOJBSA-N
MW520.23 g/mol
LogP3.50
Rot. Bonds5

About 5-cyano-N-[4-(iodophosphanylamino)-3-(2-oxo-1,3-oxazole-3-carboximidoyl)phenyl]-3-methylpyridine-2-carboxamide

5-cyano-N-[4-(iodophosphanylamino)-3-(2-oxo-1,3-oxazole-3-carboximidoyl)phenyl]-3-methylpyridine-2-carboxamide (PubChem CID 155482264) has the molecular formula C18H14IN6O3P and a molecular weight of 520.23 g/mol. Its IUPAC name is 5-cyano-N-[4-(iodophosphanylamino)-3-(2-oxo-1,3-oxazole-3-carboximidoyl)phenyl]-3-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[4-(iodophosphanylamino)-3-(2-oxo-1,3-oxazole-3-carboximidoyl)phenyl]-3-methylpyridine-2-carboxamide
PubChem CID155482264
Molecular FormulaC18H14IN6O3P
Molecular Weight520.23 g/mol
Exact Mass519.99
IUPAC Name5-cyano-N-[4-(iodophosphanylamino)-3-(2-oxo-1,3-oxazole-3-carboximidoyl)phenyl]-3-methylpyridine-2-carboxamide
SMILES[H]/N=C(/c1cc(NC(=O)c2ncc(C#N)cc2C)ccc1NPI)n1ccoc1=O
InChIInChI=1S/C18H14IN6O3P/c1-10-6-11(8-20)9-22-15(10)17(26)23-12-2-3-14(24-29-19)13(7-12)16(21)25-4-5-28-18(25)27/h2-7,9,21,24,29H,1H3,(H,23,26)/b21-16-
InChIKeyPOMSHQZYUWASMM-PGMHBOJBSA-N
XLogP3.50
TPSA136.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.23
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

5-cyano-N-[3-(cyclopropanecarboximidoyl)-4-(iodophosphanylamino)phenyl]-3,4-dimethylpyridine-2-carboxamide
CID 155482749
N-[4-amino-3-(oxetane-3-carboximidoyl)phenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 155482246
N-[4-amino-3-(6-methylpyridazine-4-carboximidoyl)phenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 155482723
N-[4-amino-3-(6-methylpyridine-2-carboximidoyl)phenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 155481963
N-[4-amino-3-[(Z)-2-amino-3-[amino(methyl)amino]prop-2-enimidoyl]phenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 155482241
N-[4-amino-3-(5-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 155482084
N-[4-amino-3-(3-cyclopropylbenzenecarboximidoyl)phenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 155482000
N-(4-amino-3-ethanimidoylphenyl)-5-cyano-3-prop-1-en-2-ylpyridine-2-carboxamide
CID 155482411
5-cyano-3-methyl-N-[3-(5-methylfuran-2-yl)-1H-indazol-5-yl]pyridine-2-carboxamide
CID 155482541
5-cyano-3-methyl-N-[3-(6-methyl-2-pyridinyl)-1H-indazol-5-yl]pyridine-2-carboxamide
CID 155482546
5-cyano-3-methyl-N-[3-(1,2-oxazol-5-yl)-1H-indazol-5-yl]pyridine-2-carboxamide
CID 155482398
5-cyano-3-methyl-N-[3-(5-methyl-1,2-oxazol-4-yl)-1H-indazol-5-yl]pyridine-2-carboxamide
CID 155482456

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[4-(iodophosphanylamino)-3-(2-oxo-1,3-oxazole-3-carboximidoyl)phenyl]-3-methylpyridine-2-carboxamide?
The IUPAC name of 5-cyano-N-[4-(iodophosphanylamino)-3-(2-oxo-1,3-oxazole-3-carboximidoyl)phenyl]-3-methylpyridine-2-carboxamide (CID 155482264) is 5-cyano-N-[4-(iodophosphanylamino)-3-(2-oxo-1,3-oxazole-3-carboximidoyl)phenyl]-3-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[4-(iodophosphanylamino)-3-(2-oxo-1,3-oxazole-3-carboximidoyl)phenyl]-3-methylpyridine-2-carboxamide?
The canonical SMILES for 5-cyano-N-[4-(iodophosphanylamino)-3-(2-oxo-1,3-oxazole-3-carboximidoyl)phenyl]-3-methylpyridine-2-carboxamide is [H]/N=C(/c1cc(NC(=O)c2ncc(C#N)cc2C)ccc1NPI)n1ccoc1=O.
What is the InChIKey of 5-cyano-N-[4-(iodophosphanylamino)-3-(2-oxo-1,3-oxazole-3-carboximidoyl)phenyl]-3-methylpyridine-2-carboxamide?
The InChIKey is POMSHQZYUWASMM-PGMHBOJBSA-N. The full InChI is InChI=1S/C18H14IN6O3P/c1-10-6-11(8-20)9-22-15(10)17(26)23-12-2-3-14(24-29-19)13(7-12)16(21)25-4-5-28-18(25)27/h2-7,9,21,24,29H,1H3,(H,23,26)/b21-16-.
What are the key properties of 5-cyano-N-[4-(iodophosphanylamino)-3-(2-oxo-1,3-oxazole-3-carboximidoyl)phenyl]-3-methylpyridine-2-carboxamide?
5-cyano-N-[4-(iodophosphanylamino)-3-(2-oxo-1,3-oxazole-3-carboximidoyl)phenyl]-3-methylpyridine-2-carboxamide has a molecular weight of 520.23 g/mol, XLogP of 3.50, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[4-(iodophosphanylamino)-3-(2-oxo-1,3-oxazole-3-carboximidoyl)phenyl]-3-methylpyridine-2-carboxamide is sourced from PubChem (CID 155482264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).