N-[4-[[3-[(4-bromophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N',2-dimethylpropanimidamide

C22H25BrN4OS — CID 67080964

IUPACN-[4-[[3-[(4-bromophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N',2-dimethylpropanimidamide
SMILESC/N=C(/Nc1cc(C)c(Oc2nc(Cc3ccc(Br)cc3)ns2)cc1C)C(C)C
InChIInChI=1S/C22H25BrN4OS/c1-13(2)21(24-5)25-18-10-15(4)19(11-14(18)3)28-22-26-20(27-29-22)12-16-6-8-17(23)9-7-16/h6-11,13H,12H2,1-5H3,(H,24,25)
InChIKeyUYXQLTQFSTVBFK-UHFFFAOYSA-N
MW473.44 g/mol
LogP6.40
Rot. Bonds6

About N-[4-[[3-[(4-bromophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N',2-dimethylpropanimidamide

N-[4-[[3-[(4-bromophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N',2-dimethylpropanimidamide (PubChem CID 67080964) has the molecular formula C22H25BrN4OS and a molecular weight of 473.44 g/mol. Its IUPAC name is N-[4-[[3-[(4-bromophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N',2-dimethylpropanimidamide.

Molecular Properties

Compound NameN-[4-[[3-[(4-bromophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N',2-dimethylpropanimidamide
PubChem CID67080964
Molecular FormulaC22H25BrN4OS
Molecular Weight473.44 g/mol
Exact Mass472.09
IUPAC NameN-[4-[[3-[(4-bromophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N',2-dimethylpropanimidamide
SMILESC/N=C(/Nc1cc(C)c(Oc2nc(Cc3ccc(Br)cc3)ns2)cc1C)C(C)C
InChIInChI=1S/C22H25BrN4OS/c1-13(2)21(24-5)25-18-10-15(4)19(11-14(18)3)28-22-26-20(27-29-22)12-16-6-8-17(23)9-7-16/h6-11,13H,12H2,1-5H3,(H,24,25)
InChIKeyUYXQLTQFSTVBFK-UHFFFAOYSA-N
XLogP6.40
TPSA59.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.44
LogP ≤ 56.40
H-Bond Donors ≤ 51
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-[[3-[(4-bromophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N',2-dimethylpropanimidamide?
The IUPAC name of N-[4-[[3-[(4-bromophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N',2-dimethylpropanimidamide (CID 67080964) is N-[4-[[3-[(4-bromophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N',2-dimethylpropanimidamide.
What is the SMILES notation for N-[4-[[3-[(4-bromophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N',2-dimethylpropanimidamide?
The canonical SMILES for N-[4-[[3-[(4-bromophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N',2-dimethylpropanimidamide is C/N=C(/Nc1cc(C)c(Oc2nc(Cc3ccc(Br)cc3)ns2)cc1C)C(C)C.
What is the InChIKey of N-[4-[[3-[(4-bromophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N',2-dimethylpropanimidamide?
The InChIKey is UYXQLTQFSTVBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4OS/c1-13(2)21(24-5)25-18-10-15(4)19(11-14(18)3)28-22-26-20(27-29-22)12-16-6-8-17(23)9-7-16/h6-11,13H,12H2,1-5H3,(H,24,25).
What are the key properties of N-[4-[[3-[(4-bromophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N',2-dimethylpropanimidamide?
N-[4-[[3-[(4-bromophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N',2-dimethylpropanimidamide has a molecular weight of 473.44 g/mol, XLogP of 6.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[(4-bromophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N',2-dimethylpropanimidamide is sourced from PubChem (CID 67080964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).