N-(diaminomethylidene)-2-(3,5-dimethylphenyl)-5-methyl-1,3-oxazole-4-carboxamide;methanesulfonic acid

C15H20N4O5S — CID 44565053

IUPACN-(diaminomethylidene)-2-(3,5-dimethylphenyl)-5-methyl-1,3-oxazole-4-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.Cc1cc(C)cc(-c2nc(C(=O)N=C(N)N)c(C)o2)c1
InChIInChI=1S/C14H16N4O2.CH4O3S/c1-7-4-8(2)6-10(5-7)13-17-11(9(3)20-13)12(19)18-14(15)16;1-5(2,3)4/h4-6H,1-3H3,(H4,15,16,18,19);1H3,(H,2,3,4)
InChIKeyPBBJKWUIEUGYKC-UHFFFAOYSA-N
MW368.42 g/mol
LogP1.18
Rot. Bonds2

About N-(diaminomethylidene)-2-(3,5-dimethylphenyl)-5-methyl-1,3-oxazole-4-carboxamide;methanesulfonic acid

N-(diaminomethylidene)-2-(3,5-dimethylphenyl)-5-methyl-1,3-oxazole-4-carboxamide;methanesulfonic acid (PubChem CID 44565053) has the molecular formula C15H20N4O5S and a molecular weight of 368.42 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-(3,5-dimethylphenyl)-5-methyl-1,3-oxazole-4-carboxamide;methanesulfonic acid.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-(3,5-dimethylphenyl)-5-methyl-1,3-oxazole-4-carboxamide;methanesulfonic acid
PubChem CID44565053
Molecular FormulaC15H20N4O5S
Molecular Weight368.42 g/mol
Exact Mass368.12
IUPAC NameN-(diaminomethylidene)-2-(3,5-dimethylphenyl)-5-methyl-1,3-oxazole-4-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.Cc1cc(C)cc(-c2nc(C(=O)N=C(N)N)c(C)o2)c1
InChIInChI=1S/C14H16N4O2.CH4O3S/c1-7-4-8(2)6-10(5-7)13-17-11(9(3)20-13)12(19)18-14(15)16;1-5(2,3)4/h4-6H,1-3H3,(H4,15,16,18,19);1H3,(H,2,3,4)
InChIKeyPBBJKWUIEUGYKC-UHFFFAOYSA-N
XLogP1.18
TPSA161.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 51.18
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2-(3,5-dimethylphenyl)-5-methyl-1,3-oxazole-4-carboxamide;methanesulfonic acid?
The IUPAC name of N-(diaminomethylidene)-2-(3,5-dimethylphenyl)-5-methyl-1,3-oxazole-4-carboxamide;methanesulfonic acid (CID 44565053) is N-(diaminomethylidene)-2-(3,5-dimethylphenyl)-5-methyl-1,3-oxazole-4-carboxamide;methanesulfonic acid.
What is the SMILES notation for N-(diaminomethylidene)-2-(3,5-dimethylphenyl)-5-methyl-1,3-oxazole-4-carboxamide;methanesulfonic acid?
The canonical SMILES for N-(diaminomethylidene)-2-(3,5-dimethylphenyl)-5-methyl-1,3-oxazole-4-carboxamide;methanesulfonic acid is CS(=O)(=O)O.Cc1cc(C)cc(-c2nc(C(=O)N=C(N)N)c(C)o2)c1.
What is the InChIKey of N-(diaminomethylidene)-2-(3,5-dimethylphenyl)-5-methyl-1,3-oxazole-4-carboxamide;methanesulfonic acid?
The InChIKey is PBBJKWUIEUGYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2.CH4O3S/c1-7-4-8(2)6-10(5-7)13-17-11(9(3)20-13)12(19)18-14(15)16;1-5(2,3)4/h4-6H,1-3H3,(H4,15,16,18,19);1H3,(H,2,3,4).
What are the key properties of N-(diaminomethylidene)-2-(3,5-dimethylphenyl)-5-methyl-1,3-oxazole-4-carboxamide;methanesulfonic acid?
N-(diaminomethylidene)-2-(3,5-dimethylphenyl)-5-methyl-1,3-oxazole-4-carboxamide;methanesulfonic acid has a molecular weight of 368.42 g/mol, XLogP of 1.18, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-(3,5-dimethylphenyl)-5-methyl-1,3-oxazole-4-carboxamide;methanesulfonic acid is sourced from PubChem (CID 44565053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).