N-(diaminomethylidene)-4-[4-(2-imidazol-1-ylacetyl)phenoxy]-3-methylperoxysulfanylbenzamide

C20H19N5O5S — CID 54085703

IUPACN-(diaminomethylidene)-4-[4-(2-imidazol-1-ylacetyl)phenoxy]-3-methylperoxysulfanylbenzamide
SMILESCOOSc1cc(C(=O)N=C(N)N)ccc1Oc1ccc(C(=O)Cn2ccnc2)cc1
InChIInChI=1S/C20H19N5O5S/c1-28-30-31-18-10-14(19(27)24-20(21)22)4-7-17(18)29-15-5-2-13(3-6-15)16(26)11-25-9-8-23-12-25/h2-10,12H,11H2,1H3,(H4,21,22,24,27)
InChIKeyMQHPQCOFMGLQMR-UHFFFAOYSA-N
MW441.47 g/mol
LogP2.56
Rot. Bonds9

About N-(diaminomethylidene)-4-[4-(2-imidazol-1-ylacetyl)phenoxy]-3-methylperoxysulfanylbenzamide

N-(diaminomethylidene)-4-[4-(2-imidazol-1-ylacetyl)phenoxy]-3-methylperoxysulfanylbenzamide (PubChem CID 54085703) has the molecular formula C20H19N5O5S and a molecular weight of 441.47 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-[4-(2-imidazol-1-ylacetyl)phenoxy]-3-methylperoxysulfanylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-[4-(2-imidazol-1-ylacetyl)phenoxy]-3-methylperoxysulfanylbenzamide
PubChem CID54085703
Molecular FormulaC20H19N5O5S
Molecular Weight441.47 g/mol
Exact Mass441.11
IUPAC NameN-(diaminomethylidene)-4-[4-(2-imidazol-1-ylacetyl)phenoxy]-3-methylperoxysulfanylbenzamide
SMILESCOOSc1cc(C(=O)N=C(N)N)ccc1Oc1ccc(C(=O)Cn2ccnc2)cc1
InChIInChI=1S/C20H19N5O5S/c1-28-30-31-18-10-14(19(27)24-20(21)22)4-7-17(18)29-15-5-2-13(3-6-15)16(26)11-25-9-8-23-12-25/h2-10,12H,11H2,1H3,(H4,21,22,24,27)
InChIKeyMQHPQCOFMGLQMR-UHFFFAOYSA-N
XLogP2.56
TPSA144.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-[4-(2-imidazol-1-ylacetyl)phenoxy]-3-methylperoxysulfanylbenzamide?
The IUPAC name of N-(diaminomethylidene)-4-[4-(2-imidazol-1-ylacetyl)phenoxy]-3-methylperoxysulfanylbenzamide (CID 54085703) is N-(diaminomethylidene)-4-[4-(2-imidazol-1-ylacetyl)phenoxy]-3-methylperoxysulfanylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-[4-(2-imidazol-1-ylacetyl)phenoxy]-3-methylperoxysulfanylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-4-[4-(2-imidazol-1-ylacetyl)phenoxy]-3-methylperoxysulfanylbenzamide is COOSc1cc(C(=O)N=C(N)N)ccc1Oc1ccc(C(=O)Cn2ccnc2)cc1.
What is the InChIKey of N-(diaminomethylidene)-4-[4-(2-imidazol-1-ylacetyl)phenoxy]-3-methylperoxysulfanylbenzamide?
The InChIKey is MQHPQCOFMGLQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O5S/c1-28-30-31-18-10-14(19(27)24-20(21)22)4-7-17(18)29-15-5-2-13(3-6-15)16(26)11-25-9-8-23-12-25/h2-10,12H,11H2,1H3,(H4,21,22,24,27).
What are the key properties of N-(diaminomethylidene)-4-[4-(2-imidazol-1-ylacetyl)phenoxy]-3-methylperoxysulfanylbenzamide?
N-(diaminomethylidene)-4-[4-(2-imidazol-1-ylacetyl)phenoxy]-3-methylperoxysulfanylbenzamide has a molecular weight of 441.47 g/mol, XLogP of 2.56, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-[4-(2-imidazol-1-ylacetyl)phenoxy]-3-methylperoxysulfanylbenzamide is sourced from PubChem (CID 54085703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).