N-[4-amino-3-(1,2-oxazole-4-carboximidoyl)phenyl]-4-cyano-1,3-dimethylpyrrole-2-carboxamide

C18H16N6O2 — CID 155575010

IUPACN-[4-amino-3-(1,2-oxazole-4-carboximidoyl)phenyl]-4-cyano-1,3-dimethylpyrrole-2-carboxamide
SMILES[H]/N=C(\c1cnoc1)c1cc(NC(=O)c2c(C)c(C#N)cn2C)ccc1N
InChIInChI=1S/C18H16N6O2/c1-10-11(6-19)8-24(2)17(10)18(25)23-13-3-4-15(20)14(5-13)16(21)12-7-22-26-9-12/h3-5,7-9,21H,20H2,1-2H3,(H,23,25)/b21-16+
InChIKeyOKGAHKARTBZLKV-LTGZKZEYSA-N
MW348.37 g/mol
LogP2.44
Rot. Bonds4

About N-[4-amino-3-(1,2-oxazole-4-carboximidoyl)phenyl]-4-cyano-1,3-dimethylpyrrole-2-carboxamide

N-[4-amino-3-(1,2-oxazole-4-carboximidoyl)phenyl]-4-cyano-1,3-dimethylpyrrole-2-carboxamide (PubChem CID 155575010) has the molecular formula C18H16N6O2 and a molecular weight of 348.37 g/mol. Its IUPAC name is N-[4-amino-3-(1,2-oxazole-4-carboximidoyl)phenyl]-4-cyano-1,3-dimethylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[4-amino-3-(1,2-oxazole-4-carboximidoyl)phenyl]-4-cyano-1,3-dimethylpyrrole-2-carboxamide
PubChem CID155575010
Molecular FormulaC18H16N6O2
Molecular Weight348.37 g/mol
Exact Mass348.13
IUPAC NameN-[4-amino-3-(1,2-oxazole-4-carboximidoyl)phenyl]-4-cyano-1,3-dimethylpyrrole-2-carboxamide
SMILES[H]/N=C(\c1cnoc1)c1cc(NC(=O)c2c(C)c(C#N)cn2C)ccc1N
InChIInChI=1S/C18H16N6O2/c1-10-11(6-19)8-24(2)17(10)18(25)23-13-3-4-15(20)14(5-13)16(21)12-7-22-26-9-12/h3-5,7-9,21H,20H2,1-2H3,(H,23,25)/b21-16+
InChIKeyOKGAHKARTBZLKV-LTGZKZEYSA-N
XLogP2.44
TPSA133.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-amino-3-(1,2-oxazole-4-carboximidoyl)phenyl]-3-chloro-5-cyanopyridine-2-carboxamide
CID 155482677
N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-3-cyano-2-methylbenzamide
CID 155481992
N-[4-amino-3-(2-methyl-1,3-oxazole-5-carboximidoyl)phenyl]-5-cyano-3,4-dimethylpyridine-2-carboxamide
CID 155482169
N-[4-amino-3-(1-methyl-2-oxopyridine-3-carboximidoyl)phenyl]-5-cyano-3,4-dimethylpyridine-2-carboxamide
CID 155482657
N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-4-chloro-5-cyanopyridine-2-carboxamide
CID 155481986
N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-4-cyano-2-methylbenzamide
CID 155481757
3,4-diamino-N-[4-amino-3-(pyridine-4-carboximidoyl)phenyl]-2-methylbenzamide
CID 155134753
N-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenyl]-5-cyano-3-methyl-4-(trifluoromethyl)pyridine-2-carboxamide;molecular hydrogen
CID 155574812
N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-4-cyano-2-fluorobenzamide
CID 155482453
N-[4-amino-3-[(E)-4,4,4-trifluorobut-2-enimidoyl]phenyl]-5-cyano-3,4-dimethylpyridine-2-carboxamide
CID 155574887
N-[4-amino-3-(6-methylpyridazine-4-carboximidoyl)phenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 155482723
N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide
CID 155135077

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-3-(1,2-oxazole-4-carboximidoyl)phenyl]-4-cyano-1,3-dimethylpyrrole-2-carboxamide?
The IUPAC name of N-[4-amino-3-(1,2-oxazole-4-carboximidoyl)phenyl]-4-cyano-1,3-dimethylpyrrole-2-carboxamide (CID 155575010) is N-[4-amino-3-(1,2-oxazole-4-carboximidoyl)phenyl]-4-cyano-1,3-dimethylpyrrole-2-carboxamide.
What is the SMILES notation for N-[4-amino-3-(1,2-oxazole-4-carboximidoyl)phenyl]-4-cyano-1,3-dimethylpyrrole-2-carboxamide?
The canonical SMILES for N-[4-amino-3-(1,2-oxazole-4-carboximidoyl)phenyl]-4-cyano-1,3-dimethylpyrrole-2-carboxamide is [H]/N=C(\c1cnoc1)c1cc(NC(=O)c2c(C)c(C#N)cn2C)ccc1N.
What is the InChIKey of N-[4-amino-3-(1,2-oxazole-4-carboximidoyl)phenyl]-4-cyano-1,3-dimethylpyrrole-2-carboxamide?
The InChIKey is OKGAHKARTBZLKV-LTGZKZEYSA-N. The full InChI is InChI=1S/C18H16N6O2/c1-10-11(6-19)8-24(2)17(10)18(25)23-13-3-4-15(20)14(5-13)16(21)12-7-22-26-9-12/h3-5,7-9,21H,20H2,1-2H3,(H,23,25)/b21-16+.
What are the key properties of N-[4-amino-3-(1,2-oxazole-4-carboximidoyl)phenyl]-4-cyano-1,3-dimethylpyrrole-2-carboxamide?
N-[4-amino-3-(1,2-oxazole-4-carboximidoyl)phenyl]-4-cyano-1,3-dimethylpyrrole-2-carboxamide has a molecular weight of 348.37 g/mol, XLogP of 2.44, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-3-(1,2-oxazole-4-carboximidoyl)phenyl]-4-cyano-1,3-dimethylpyrrole-2-carboxamide is sourced from PubChem (CID 155575010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).