N'-[3-[(2S)-5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-fluoroethanimidamide

C23H25F3N4O2S — CID 59192990

IUPACN'-[3-[(2S)-5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-fluoroethanimidamide
SMILESCO[C@@H](C)C(=O)N1N=C(c2cc(F)ccc2F)S[C@@]1(CCC/N=C(/N)CF)c1ccccc1
InChIInChI=1S/C23H25F3N4O2S/c1-15(32-2)22(31)30-23(16-7-4-3-5-8-16,11-6-12-28-20(27)14-24)33-21(29-30)18-13-17(25)9-10-19(18)26/h3-5,7-10,13,15H,6,11-12,14H2,1-2H3,(H2,27,28)/t15-,23-/m0/s1
InChIKeyPULFZLKARHVIDQ-WNSKOXEYSA-N
MW478.54 g/mol
LogP4.20
Rot. Bonds9

About N'-[3-[(2S)-5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-fluoroethanimidamide

N'-[3-[(2S)-5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-fluoroethanimidamide (PubChem CID 59192990) has the molecular formula C23H25F3N4O2S and a molecular weight of 478.54 g/mol. Its IUPAC name is N'-[3-[(2S)-5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-fluoroethanimidamide.

Molecular Properties

Compound NameN'-[3-[(2S)-5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-fluoroethanimidamide
PubChem CID59192990
Molecular FormulaC23H25F3N4O2S
Molecular Weight478.54 g/mol
Exact Mass478.17
IUPAC NameN'-[3-[(2S)-5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-fluoroethanimidamide
SMILESCO[C@@H](C)C(=O)N1N=C(c2cc(F)ccc2F)S[C@@]1(CCC/N=C(/N)CF)c1ccccc1
InChIInChI=1S/C23H25F3N4O2S/c1-15(32-2)22(31)30-23(16-7-4-3-5-8-16,11-6-12-28-20(27)14-24)33-21(29-30)18-13-17(25)9-10-19(18)26/h3-5,7-10,13,15H,6,11-12,14H2,1-2H3,(H2,27,28)/t15-,23-/m0/s1
InChIKeyPULFZLKARHVIDQ-WNSKOXEYSA-N
XLogP4.20
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-[3-[(2S)-5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-fluoroethanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-[5-(2,5-difluorophenyl)-2-(3-hydroxypropyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one
CID 67215244
(2S)-1-[2-(2-aminoethyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one;hydrochloride
CID 68548022
2-[3-[5-(2,5-difluorophenyl)-3-(2-methylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-1-methoxyguanidine
CID 59193001
2-[2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl]-1-methoxyguanidine;hydrochloride
CID 86639130
3-[(2S)-5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propylcarbamic acid
CID 123413427
N-[3-[5-(2,5-difluorophenyl)-3-(2-methoxypropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]methanesulfonamide
CID 67215158
N'-[2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl-methylamino]ethanimidamide
CID 68546538
tert-butyl 2-[1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-1-oxopropan-2-yl]oxyacetate
CID 69492915
2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethylcyanamide
CID 86639129
N-cyano-N'-[3-[5-(2,5-difluorophenyl)-3-[(2S)-2-hydroxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]ethanimidamide
CID 87491998
(2S)-1-[5-(2,5-difluorophenyl)-2-(6-fluoro-3-iminohexyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one
CID 157247159
1-[2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl]-1-methoxyguanidine;hydrochloride
CID 87495403

Frequently Asked Questions

What is the IUPAC name of N'-[3-[(2S)-5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-fluoroethanimidamide?
The IUPAC name of N'-[3-[(2S)-5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-fluoroethanimidamide (CID 59192990) is N'-[3-[(2S)-5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-fluoroethanimidamide.
What is the SMILES notation for N'-[3-[(2S)-5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-fluoroethanimidamide?
The canonical SMILES for N'-[3-[(2S)-5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-fluoroethanimidamide is CO[C@@H](C)C(=O)N1N=C(c2cc(F)ccc2F)S[C@@]1(CCC/N=C(/N)CF)c1ccccc1.
What is the InChIKey of N'-[3-[(2S)-5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-fluoroethanimidamide?
The InChIKey is PULFZLKARHVIDQ-WNSKOXEYSA-N. The full InChI is InChI=1S/C23H25F3N4O2S/c1-15(32-2)22(31)30-23(16-7-4-3-5-8-16,11-6-12-28-20(27)14-24)33-21(29-30)18-13-17(25)9-10-19(18)26/h3-5,7-10,13,15H,6,11-12,14H2,1-2H3,(H2,27,28)/t15-,23-/m0/s1.
What are the key properties of N'-[3-[(2S)-5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-fluoroethanimidamide?
N'-[3-[(2S)-5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-fluoroethanimidamide has a molecular weight of 478.54 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[(2S)-5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-fluoroethanimidamide is sourced from PubChem (CID 59192990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).