4-methyl-5-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]thiadiazole

C22H25F3N6S2 — CID 121304496

IUPAC4-methyl-5-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]thiadiazole
SMILESCc1nnsc1-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)n1C
InChIInChI=1S/C22H25F3N6S2/c1-14-18(33-29-26-14)19-27-28-20(30(19)2)32-11-3-9-31-10-8-21(13-31)12-17(21)15-4-6-16(7-5-15)22(23,24)25/h4-7,17H,3,8-13H2,1-2H3/t17-,21+/m1/s1
InChIKeyYEXWXZVNQKZBGQ-UTKZUKDTSA-N
MW494.61 g/mol
LogP5.02
Rot. Bonds7

About 4-methyl-5-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]thiadiazole

4-methyl-5-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]thiadiazole (PubChem CID 121304496) has the molecular formula C22H25F3N6S2 and a molecular weight of 494.61 g/mol. Its IUPAC name is 4-methyl-5-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]thiadiazole.

Molecular Properties

Compound Name4-methyl-5-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]thiadiazole
PubChem CID121304496
Molecular FormulaC22H25F3N6S2
Molecular Weight494.61 g/mol
Exact Mass494.15
IUPAC Name4-methyl-5-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]thiadiazole
SMILESCc1nnsc1-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)n1C
InChIInChI=1S/C22H25F3N6S2/c1-14-18(33-29-26-14)19-27-28-20(30(19)2)32-11-3-9-31-10-8-21(13-31)12-17(21)15-4-6-16(7-5-15)22(23,24)25/h4-7,17H,3,8-13H2,1-2H3/t17-,21+/m1/s1
InChIKeyYEXWXZVNQKZBGQ-UTKZUKDTSA-N
XLogP5.02
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.61
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-methyl-5-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]thiadiazole 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

(1S,5R)-3-(3-{[5-(2,4-Dimethyl-1,3-thiazol-5-yl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}propyl)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane
CID 11397777
(2R,3S)-5-[3-[[5-(2,6-dimethyl-3-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane
CID 121304542
(2R,3S)-5-[3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane
CID 121315401
CID 121315634
CID 121315634
2,4-dimethyl-5-(4-methyl-5-(3-(5-(4-(trifluoromethyl)phenyl)-2-azabicyclo[3.1.0]hexan-2-yl)propylthio)-4H-1,2,4-triazol-3-yl)thiazole
CID 54585447
CID 121304464
CID 121304464
CID 121304493
CID 121304493
CID 132156266
CID 132156266
CID 132156331
CID 132156331
US10239870, Example 256
CID 132153571
US10239870, Example 257
CID 132153572
2,4-Dimethyl-5-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-4-azabicyclo[5.1.0]octan-4-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole
CID 52949300

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]thiadiazole?
The IUPAC name of 4-methyl-5-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]thiadiazole (CID 121304496) is 4-methyl-5-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]thiadiazole.
What is the SMILES notation for 4-methyl-5-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]thiadiazole?
The canonical SMILES for 4-methyl-5-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]thiadiazole is Cc1nnsc1-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)n1C.
What is the InChIKey of 4-methyl-5-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]thiadiazole?
The InChIKey is YEXWXZVNQKZBGQ-UTKZUKDTSA-N. The full InChI is InChI=1S/C22H25F3N6S2/c1-14-18(33-29-26-14)19-27-28-20(30(19)2)32-11-3-9-31-10-8-21(13-31)12-17(21)15-4-6-16(7-5-15)22(23,24)25/h4-7,17H,3,8-13H2,1-2H3/t17-,21+/m1/s1.
What are the key properties of 4-methyl-5-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]thiadiazole?
4-methyl-5-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]thiadiazole has a molecular weight of 494.61 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]thiadiazole is sourced from PubChem (CID 121304496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).