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

C18H15ClN6O2 — CID 90644254

IUPACN-(4-cyanophenyl)-5-[4-(diaminomethylideneamino)phenyl]-1,2-oxazole-3-carboxamide;hydrochloride
SMILESCl.N#Cc1ccc(NC(=O)c2cc(-c3ccc(N=C(N)N)cc3)on2)cc1
InChIInChI=1S/C18H14N6O2.ClH/c19-10-11-1-5-13(6-2-11)22-17(25)15-9-16(26-24-15)12-3-7-14(8-4-12)23-18(20)21;/h1-9H,(H,22,25)(H4,20,21,23);1H
InChIKeyKXCBOKURJTWHJE-UHFFFAOYSA-N
MW382.81 g/mol
LogP2.79
Rot. Bonds4

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

N-(4-cyanophenyl)-5-[4-(diaminomethylideneamino)phenyl]-1,2-oxazole-3-carboxamide;hydrochloride (PubChem CID 90644254) has the molecular formula C18H15ClN6O2 and a molecular weight of 382.81 g/mol. Its IUPAC name is N-(4-cyanophenyl)-5-[4-(diaminomethylideneamino)phenyl]-1,2-oxazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(4-cyanophenyl)-5-[4-(diaminomethylideneamino)phenyl]-1,2-oxazole-3-carboxamide;hydrochloride
PubChem CID90644254
Molecular FormulaC18H15ClN6O2
Molecular Weight382.81 g/mol
Exact Mass382.09
IUPAC NameN-(4-cyanophenyl)-5-[4-(diaminomethylideneamino)phenyl]-1,2-oxazole-3-carboxamide;hydrochloride
SMILESCl.N#Cc1ccc(NC(=O)c2cc(-c3ccc(N=C(N)N)cc3)on2)cc1
InChIInChI=1S/C18H14N6O2.ClH/c19-10-11-1-5-13(6-2-11)22-17(25)15-9-16(26-24-15)12-3-7-14(8-4-12)23-18(20)21;/h1-9H,(H,22,25)(H4,20,21,23);1H
InChIKeyKXCBOKURJTWHJE-UHFFFAOYSA-N
XLogP2.79
TPSA143.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.81
LogP ≤ 52.79
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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Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-5-[4-(diaminomethylideneamino)phenyl]-1,2-oxazole-3-carboxamide;hydrochloride?
The IUPAC name of N-(4-cyanophenyl)-5-[4-(diaminomethylideneamino)phenyl]-1,2-oxazole-3-carboxamide;hydrochloride (CID 90644254) is N-(4-cyanophenyl)-5-[4-(diaminomethylideneamino)phenyl]-1,2-oxazole-3-carboxamide;hydrochloride.
What is the SMILES notation for N-(4-cyanophenyl)-5-[4-(diaminomethylideneamino)phenyl]-1,2-oxazole-3-carboxamide;hydrochloride?
The canonical SMILES for N-(4-cyanophenyl)-5-[4-(diaminomethylideneamino)phenyl]-1,2-oxazole-3-carboxamide;hydrochloride is Cl.N#Cc1ccc(NC(=O)c2cc(-c3ccc(N=C(N)N)cc3)on2)cc1.
What is the InChIKey of N-(4-cyanophenyl)-5-[4-(diaminomethylideneamino)phenyl]-1,2-oxazole-3-carboxamide;hydrochloride?
The InChIKey is KXCBOKURJTWHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O2.ClH/c19-10-11-1-5-13(6-2-11)22-17(25)15-9-16(26-24-15)12-3-7-14(8-4-12)23-18(20)21;/h1-9H,(H,22,25)(H4,20,21,23);1H.
What are the key properties of N-(4-cyanophenyl)-5-[4-(diaminomethylideneamino)phenyl]-1,2-oxazole-3-carboxamide;hydrochloride?
N-(4-cyanophenyl)-5-[4-(diaminomethylideneamino)phenyl]-1,2-oxazole-3-carboxamide;hydrochloride has a molecular weight of 382.81 g/mol, XLogP of 2.79, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-5-[4-(diaminomethylideneamino)phenyl]-1,2-oxazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 90644254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).