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

C13H14F2N4O5S — CID 44565056

IUPACN-(diaminomethylidene)-2-(3,5-difluorophenyl)-5-methyl-1,3-oxazole-4-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.Cc1oc(-c2cc(F)cc(F)c2)nc1C(=O)N=C(N)N
InChIInChI=1S/C12H10F2N4O2.CH4O3S/c1-5-9(10(19)18-12(15)16)17-11(20-5)6-2-7(13)4-8(14)3-6;1-5(2,3)4/h2-4H,1H3,(H4,15,16,18,19);1H3,(H,2,3,4)
InChIKeyNHURPOGAIDADSW-UHFFFAOYSA-N
MW376.34 g/mol
LogP0.85
Rot. Bonds2

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

N-(diaminomethylidene)-2-(3,5-difluorophenyl)-5-methyl-1,3-oxazole-4-carboxamide;methanesulfonic acid (PubChem CID 44565056) has the molecular formula C13H14F2N4O5S and a molecular weight of 376.34 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-(3,5-difluorophenyl)-5-methyl-1,3-oxazole-4-carboxamide;methanesulfonic acid.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-(3,5-difluorophenyl)-5-methyl-1,3-oxazole-4-carboxamide;methanesulfonic acid
PubChem CID44565056
Molecular FormulaC13H14F2N4O5S
Molecular Weight376.34 g/mol
Exact Mass376.07
IUPAC NameN-(diaminomethylidene)-2-(3,5-difluorophenyl)-5-methyl-1,3-oxazole-4-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.Cc1oc(-c2cc(F)cc(F)c2)nc1C(=O)N=C(N)N
InChIInChI=1S/C12H10F2N4O2.CH4O3S/c1-5-9(10(19)18-12(15)16)17-11(20-5)6-2-7(13)4-8(14)3-6;1-5(2,3)4/h2-4H,1H3,(H4,15,16,18,19);1H3,(H,2,3,4)
InChIKeyNHURPOGAIDADSW-UHFFFAOYSA-N
XLogP0.85
TPSA161.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 50.85
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-difluorophenyl)-5-methyl-1,3-oxazole-4-carboxamide;methanesulfonic acid?
The IUPAC name of N-(diaminomethylidene)-2-(3,5-difluorophenyl)-5-methyl-1,3-oxazole-4-carboxamide;methanesulfonic acid (CID 44565056) is N-(diaminomethylidene)-2-(3,5-difluorophenyl)-5-methyl-1,3-oxazole-4-carboxamide;methanesulfonic acid.
What is the SMILES notation for N-(diaminomethylidene)-2-(3,5-difluorophenyl)-5-methyl-1,3-oxazole-4-carboxamide;methanesulfonic acid?
The canonical SMILES for N-(diaminomethylidene)-2-(3,5-difluorophenyl)-5-methyl-1,3-oxazole-4-carboxamide;methanesulfonic acid is CS(=O)(=O)O.Cc1oc(-c2cc(F)cc(F)c2)nc1C(=O)N=C(N)N.
What is the InChIKey of N-(diaminomethylidene)-2-(3,5-difluorophenyl)-5-methyl-1,3-oxazole-4-carboxamide;methanesulfonic acid?
The InChIKey is NHURPOGAIDADSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N4O2.CH4O3S/c1-5-9(10(19)18-12(15)16)17-11(20-5)6-2-7(13)4-8(14)3-6;1-5(2,3)4/h2-4H,1H3,(H4,15,16,18,19);1H3,(H,2,3,4).
What are the key properties of N-(diaminomethylidene)-2-(3,5-difluorophenyl)-5-methyl-1,3-oxazole-4-carboxamide;methanesulfonic acid?
N-(diaminomethylidene)-2-(3,5-difluorophenyl)-5-methyl-1,3-oxazole-4-carboxamide;methanesulfonic acid has a molecular weight of 376.34 g/mol, XLogP of 0.85, 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-difluorophenyl)-5-methyl-1,3-oxazole-4-carboxamide;methanesulfonic acid is sourced from PubChem (CID 44565056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).