5-[4-(diaminomethylideneamino)phenyl]-N-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide

C18H17N5O3 — CID 86567793

IUPAC5-[4-(diaminomethylideneamino)phenyl]-N-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide
SMILESCOc1cccc(NC(=O)c2cc(-c3ccc(N=C(N)N)cc3)on2)c1
InChIInChI=1S/C18H17N5O3/c1-25-14-4-2-3-13(9-14)21-17(24)15-10-16(26-23-15)11-5-7-12(8-6-11)22-18(19)20/h2-10H,1H3,(H,21,24)(H4,19,20,22)
InChIKeyUKFMRRGYBVMPRS-UHFFFAOYSA-N
MW351.37 g/mol
LogP2.51
Rot. Bonds5

About 5-[4-(diaminomethylideneamino)phenyl]-N-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide

5-[4-(diaminomethylideneamino)phenyl]-N-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide (PubChem CID 86567793) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is 5-[4-(diaminomethylideneamino)phenyl]-N-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-[4-(diaminomethylideneamino)phenyl]-N-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide
PubChem CID86567793
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name5-[4-(diaminomethylideneamino)phenyl]-N-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide
SMILESCOc1cccc(NC(=O)c2cc(-c3ccc(N=C(N)N)cc3)on2)c1
InChIInChI=1S/C18H17N5O3/c1-25-14-4-2-3-13(9-14)21-17(24)15-10-16(26-23-15)11-5-7-12(8-6-11)22-18(19)20/h2-10H,1H3,(H,21,24)(H4,19,20,22)
InChIKeyUKFMRRGYBVMPRS-UHFFFAOYSA-N
XLogP2.51
TPSA128.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(diaminomethylideneamino)phenyl]-N-(3-methylphenyl)-1,2-oxazole-3-carboxamide;hydrochloride
CID 90644253
5-[4-(diaminomethylideneamino)phenyl]-N-phenyl-1,2-oxazole-3-carboxamide
CID 86567647
N-(3,5-dimethoxyphenyl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 27285765
N-(4-cyanophenyl)-5-[4-(diaminomethylideneamino)phenyl]-1,2-oxazole-3-carboxamide;hydrochloride
CID 90644254
N-(1,3-benzodioxol-5-yl)-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 3604841
N-(3-methylphenyl)-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 17011506
N-(3-chlorophenyl)-5-(3,4-dimethoxyphenyl)-1,2-oxazole-3-carboxamide
CID 15997665
N-(4-bromophenyl)-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 17252843
N-(3-chloro-4-fluorophenyl)-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 5016619
5-(3-methoxyphenyl)-N-[4-(1,3-thiazol-2-yl)phenyl]-1,2-oxazole-3-carboxamide
CID 110313569
N-(2,4-difluorophenyl)-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 4519031
5-(4-chlorophenyl)-N-(7-methoxyquinolin-3-yl)-1,2-oxazole-3-carboxamide
CID 95744974

Frequently Asked Questions

What is the IUPAC name of 5-[4-(diaminomethylideneamino)phenyl]-N-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-[4-(diaminomethylideneamino)phenyl]-N-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide (CID 86567793) is 5-[4-(diaminomethylideneamino)phenyl]-N-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-[4-(diaminomethylideneamino)phenyl]-N-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-[4-(diaminomethylideneamino)phenyl]-N-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide is COc1cccc(NC(=O)c2cc(-c3ccc(N=C(N)N)cc3)on2)c1.
What is the InChIKey of 5-[4-(diaminomethylideneamino)phenyl]-N-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide?
The InChIKey is UKFMRRGYBVMPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-25-14-4-2-3-13(9-14)21-17(24)15-10-16(26-23-15)11-5-7-12(8-6-11)22-18(19)20/h2-10H,1H3,(H,21,24)(H4,19,20,22).
What are the key properties of 5-[4-(diaminomethylideneamino)phenyl]-N-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide?
5-[4-(diaminomethylideneamino)phenyl]-N-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide has a molecular weight of 351.37 g/mol, XLogP of 2.51, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(diaminomethylideneamino)phenyl]-N-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 86567793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).