4-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]-N'-methoxybutanimidamide

C22H22F2N6OS2 — CID 91303689

IUPAC4-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]-N'-methoxybutanimidamide
SMILESCON=C(N)CCCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1c1nnc(C)s1
InChIInChI=1S/C22H22F2N6OS2/c1-14-26-27-21(32-14)30-22(15-7-4-3-5-8-15,12-6-9-19(25)29-31-2)33-20(28-30)17-13-16(23)10-11-18(17)24/h3-5,7-8,10-11,13H,6,9,12H2,1-2H3,(H2,25,29)
InChIKeyACYGDGAGZRKSPS-UHFFFAOYSA-N
MW488.59 g/mol
LogP4.98
Rot. Bonds8

About 4-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]-N'-methoxybutanimidamide

4-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]-N'-methoxybutanimidamide (PubChem CID 91303689) has the molecular formula C22H22F2N6OS2 and a molecular weight of 488.59 g/mol. Its IUPAC name is 4-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]-N'-methoxybutanimidamide.

Molecular Properties

Compound Name4-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]-N'-methoxybutanimidamide
PubChem CID91303689
Molecular FormulaC22H22F2N6OS2
Molecular Weight488.59 g/mol
Exact Mass488.13
IUPAC Name4-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]-N'-methoxybutanimidamide
SMILESCON=C(N)CCCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1c1nnc(C)s1
InChIInChI=1S/C22H22F2N6OS2/c1-14-26-27-21(32-14)30-22(15-7-4-3-5-8-15,12-6-9-19(25)29-31-2)33-20(28-30)17-13-16(23)10-11-18(17)24/h3-5,7-8,10-11,13H,6,9,12H2,1-2H3,(H2,25,29)
InChIKeyACYGDGAGZRKSPS-UHFFFAOYSA-N
XLogP4.98
TPSA88.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 54.98
H-Bond Donors ≤ 51
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'}

Analyze 4-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]-N'-methoxybutanimidamide with MolForge

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Related Compounds

2-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]ethanol
CID 68502385
5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-2-(3-pyrrolidin-1-ylpropyl)-1,3,4-thiadiazole
CID 68504134
N'-[2-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl-methylamino]ethanimidamide
CID 68503309
1-[3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2,3-dimethylguanidine
CID 68785456
N-[3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-3-(dimethylamino)propanamide
CID 68505728
2-amino-N-[1-[3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propylamino]-1-oxopropan-2-yl]propanamide
CID 68507267
3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 90269190
CID 147457228
CID 147457228
3-[5-(2-chloro-5-methylphenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 90269257
3-[5-(2,5-difluorophenyl)-2-(2-methylphenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazol-2-yl]-1-(2-methylphenyl)propan-1-amine
CID 68507562
3-[5-(2,5-difluorophenyl)-2-phenyl-3-pyrimidin-2-yl-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 68504837
3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-1-(3-nitrophenyl)propan-1-amine
CID 87573950

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]-N'-methoxybutanimidamide?
The IUPAC name of 4-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]-N'-methoxybutanimidamide (CID 91303689) is 4-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]-N'-methoxybutanimidamide.
What is the SMILES notation for 4-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]-N'-methoxybutanimidamide?
The canonical SMILES for 4-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]-N'-methoxybutanimidamide is CON=C(N)CCCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1c1nnc(C)s1.
What is the InChIKey of 4-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]-N'-methoxybutanimidamide?
The InChIKey is ACYGDGAGZRKSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6OS2/c1-14-26-27-21(32-14)30-22(15-7-4-3-5-8-15,12-6-9-19(25)29-31-2)33-20(28-30)17-13-16(23)10-11-18(17)24/h3-5,7-8,10-11,13H,6,9,12H2,1-2H3,(H2,25,29).
What are the key properties of 4-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]-N'-methoxybutanimidamide?
4-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]-N'-methoxybutanimidamide has a molecular weight of 488.59 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]-N'-methoxybutanimidamide is sourced from PubChem (CID 91303689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).