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

C22H23F2N7S2 — CID 68503309

IUPACN'-[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
SMILESCC(N)=NN(C)CCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1c1nnc(C)s1
InChIInChI=1S/C22H23F2N7S2/c1-14(25)28-30(3)12-11-22(16-7-5-4-6-8-16)31(21-27-26-15(2)32-21)29-20(33-22)18-13-17(23)9-10-19(18)24/h4-10,13H,11-12H2,1-3H3,(H2,25,28)
InChIKeyUFKBOVPRXKUSOX-UHFFFAOYSA-N
MW487.61 g/mol
LogP4.51
Rot. Bonds7

About 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

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 (PubChem CID 68503309) has the molecular formula C22H23F2N7S2 and a molecular weight of 487.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-[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
PubChem CID68503309
Molecular FormulaC22H23F2N7S2
Molecular Weight487.61 g/mol
Exact Mass487.14
IUPAC NameN'-[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
SMILESCC(N)=NN(C)CCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1c1nnc(C)s1
InChIInChI=1S/C22H23F2N7S2/c1-14(25)28-30(3)12-11-22(16-7-5-4-6-8-16)31(21-27-26-15(2)32-21)29-20(33-22)18-13-17(23)9-10-19(18)24/h4-10,13H,11-12H2,1-3H3,(H2,25,28)
InChIKeyUFKBOVPRXKUSOX-UHFFFAOYSA-N
XLogP4.51
TPSA83.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 54.51
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'}

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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
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
N'-[2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl-methylamino]ethanimidamide
CID 68546538
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
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
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
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
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
CID 147457228
CID 147457228
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(N)=NN(C)CCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1c1nnc(C)s1.
What is the InChIKey of 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?
The InChIKey is UFKBOVPRXKUSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N7S2/c1-14(25)28-30(3)12-11-22(16-7-5-4-6-8-16)31(21-27-26-15(2)32-21)29-20(33-22)18-13-17(23)9-10-19(18)24/h4-10,13H,11-12H2,1-3H3,(H2,25,28).
What are the key properties of 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?
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 has a molecular weight of 487.61 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68503309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).