4-amino-N-[(E)-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide

C14H12IN5O4 — CID 5335517

IUPAC4-amino-N-[(E)-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
SMILESC#CCOc1c(I)cc(/C=N/NC(=O)c2nonc2N)cc1OC
InChIInChI=1S/C14H12IN5O4/c1-3-4-23-12-9(15)5-8(6-10(12)22-2)7-17-18-14(21)11-13(16)20-24-19-11/h1,5-7H,4H2,2H3,(H2,16,20)(H,18,21)/b17-7+
InChIKeyCIOKVDMVELZLOH-REZTVBANSA-N
MW441.19 g/mol
LogP1.04
Rot. Bonds6

About 4-amino-N-[(E)-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide

4-amino-N-[(E)-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide (PubChem CID 5335517) has the molecular formula C14H12IN5O4 and a molecular weight of 441.19 g/mol. Its IUPAC name is 4-amino-N-[(E)-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(E)-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
PubChem CID5335517
Molecular FormulaC14H12IN5O4
Molecular Weight441.19 g/mol
Exact Mass440.99
IUPAC Name4-amino-N-[(E)-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
SMILESC#CCOc1c(I)cc(/C=N/NC(=O)c2nonc2N)cc1OC
InChIInChI=1S/C14H12IN5O4/c1-3-4-23-12-9(15)5-8(6-10(12)22-2)7-17-18-14(21)11-13(16)20-24-19-11/h1,5-7H,4H2,2H3,(H2,16,20)(H,18,21)/b17-7+
InChIKeyCIOKVDMVELZLOH-REZTVBANSA-N
XLogP1.04
TPSA124.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.19
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 92659144
N-[(Z)-(3,5-diiodo-4-prop-2-ynoxyphenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126377346
N'-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 5204637
N-(4-ethoxyphenyl)-N'-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]butanediamide
CID 3313873
N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 92659188
N-[3-[2-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide
CID 4210006
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-ethyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide
CID 4623433
N-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 126332232
4-amino-N-[(4-bromo-2,5-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 1004986
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide
CID 92650895
5,7-dibromo-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376145
2-chloro-N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 4545658

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(E)-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of 4-amino-N-[(E)-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide (CID 5335517) is 4-amino-N-[(E)-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for 4-amino-N-[(E)-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for 4-amino-N-[(E)-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide is C#CCOc1c(I)cc(/C=N/NC(=O)c2nonc2N)cc1OC.
What is the InChIKey of 4-amino-N-[(E)-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is CIOKVDMVELZLOH-REZTVBANSA-N. The full InChI is InChI=1S/C14H12IN5O4/c1-3-4-23-12-9(15)5-8(6-10(12)22-2)7-17-18-14(21)11-13(16)20-24-19-11/h1,5-7H,4H2,2H3,(H2,16,20)(H,18,21)/b17-7+.
What are the key properties of 4-amino-N-[(E)-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide?
4-amino-N-[(E)-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 441.19 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(E)-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 5335517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).