2-[2-[5-(2,5-difluorophenyl)-3-(2-methylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]ethylamino]guanidine

C21H24F2N6OS — CID 89253393

IUPAC2-[2-[5-(2,5-difluorophenyl)-3-(2-methylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]ethylamino]guanidine
SMILESCC(C)C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCNN=C(N)N)c1ccccc1
InChIInChI=1S/C21H24F2N6OS/c1-13(2)19(30)29-21(10-11-26-27-20(24)25,14-6-4-3-5-7-14)31-18(28-29)16-12-15(22)8-9-17(16)23/h3-9,12-13,26H,10-11H2,1-2H3,(H4,24,25,27)
InChIKeySAXSJARAOJIJND-UHFFFAOYSA-N
MW446.53 g/mol
LogP2.88
Rot. Bonds7

About 2-[2-[5-(2,5-difluorophenyl)-3-(2-methylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]ethylamino]guanidine

2-[2-[5-(2,5-difluorophenyl)-3-(2-methylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]ethylamino]guanidine (PubChem CID 89253393) has the molecular formula C21H24F2N6OS and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-[2-[5-(2,5-difluorophenyl)-3-(2-methylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]ethylamino]guanidine.

Molecular Properties

Compound Name2-[2-[5-(2,5-difluorophenyl)-3-(2-methylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]ethylamino]guanidine
PubChem CID89253393
Molecular FormulaC21H24F2N6OS
Molecular Weight446.53 g/mol
Exact Mass446.17
IUPAC Name2-[2-[5-(2,5-difluorophenyl)-3-(2-methylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]ethylamino]guanidine
SMILESCC(C)C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCNN=C(N)N)c1ccccc1
InChIInChI=1S/C21H24F2N6OS/c1-13(2)19(30)29-21(10-11-26-27-20(24)25,14-6-4-3-5-7-14)31-18(28-29)16-12-15(22)8-9-17(16)23/h3-9,12-13,26H,10-11H2,1-2H3,(H4,24,25,27)
InChIKeySAXSJARAOJIJND-UHFFFAOYSA-N
XLogP2.88
TPSA109.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.88
H-Bond Donors ≤ 53
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-[5-(2,5-difluorophenyl)-3-(2-methylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-1-methoxyguanidine
CID 59193001
(2S)-1-[2-(2-aminoethyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one;hydrochloride
CID 68548022
1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-methylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine
CID 24888217
2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethylcyanamide
CID 86639129
(2S)-1-[5-(2,5-difluorophenyl)-2-(3-hydroxypropyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one
CID 67215244
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-[(2S)-5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-fluoroethanimidamide
CID 59192990
N'-[2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl-methylamino]ethanimidamide
CID 68546538
4-[5-(2,5-difluorophenyl)-3-[(2S)-2-hydroxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]butanimidamide
CID 68549476
N-[3-[5-(2,5-difluorophenyl)-3-(2-methoxypropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]methanesulfonamide
CID 67215158
2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 67418242

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(2,5-difluorophenyl)-3-(2-methylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]ethylamino]guanidine?
The IUPAC name of 2-[2-[5-(2,5-difluorophenyl)-3-(2-methylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]ethylamino]guanidine (CID 89253393) is 2-[2-[5-(2,5-difluorophenyl)-3-(2-methylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]ethylamino]guanidine.
What is the SMILES notation for 2-[2-[5-(2,5-difluorophenyl)-3-(2-methylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]ethylamino]guanidine?
The canonical SMILES for 2-[2-[5-(2,5-difluorophenyl)-3-(2-methylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]ethylamino]guanidine is CC(C)C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCNN=C(N)N)c1ccccc1.
What is the InChIKey of 2-[2-[5-(2,5-difluorophenyl)-3-(2-methylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]ethylamino]guanidine?
The InChIKey is SAXSJARAOJIJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N6OS/c1-13(2)19(30)29-21(10-11-26-27-20(24)25,14-6-4-3-5-7-14)31-18(28-29)16-12-15(22)8-9-17(16)23/h3-9,12-13,26H,10-11H2,1-2H3,(H4,24,25,27).
What are the key properties of 2-[2-[5-(2,5-difluorophenyl)-3-(2-methylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]ethylamino]guanidine?
2-[2-[5-(2,5-difluorophenyl)-3-(2-methylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]ethylamino]guanidine has a molecular weight of 446.53 g/mol, XLogP of 2.88, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(2,5-difluorophenyl)-3-(2-methylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]ethylamino]guanidine is sourced from PubChem (CID 89253393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).