3-[(4-fluorophenyl)methyl]-5-[7-[4-(trifluoromethyl)phenyl]sulfonyl-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-thiadiazole

C23H22F4N4O2S2 — CID 118386142

IUPAC3-[(4-fluorophenyl)methyl]-5-[7-[4-(trifluoromethyl)phenyl]sulfonyl-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-thiadiazole
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCC2(CC1)CN(c1nc(Cc3ccc(F)cc3)ns1)C2
InChIInChI=1S/C23H22F4N4O2S2/c24-18-5-1-16(2-6-18)13-20-28-21(34-29-20)30-14-22(15-30)9-11-31(12-10-22)35(32,33)19-7-3-17(4-8-19)23(25,26)27/h1-8H,9-15H2
InChIKeyBPFDKAMKTZPMCB-UHFFFAOYSA-N
MW526.58 g/mol
LogP4.58
Rot. Bonds5

About 3-[(4-fluorophenyl)methyl]-5-[7-[4-(trifluoromethyl)phenyl]sulfonyl-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-thiadiazole

3-[(4-fluorophenyl)methyl]-5-[7-[4-(trifluoromethyl)phenyl]sulfonyl-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-thiadiazole (PubChem CID 118386142) has the molecular formula C23H22F4N4O2S2 and a molecular weight of 526.58 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-5-[7-[4-(trifluoromethyl)phenyl]sulfonyl-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-5-[7-[4-(trifluoromethyl)phenyl]sulfonyl-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-thiadiazole
PubChem CID118386142
Molecular FormulaC23H22F4N4O2S2
Molecular Weight526.58 g/mol
Exact Mass526.11
IUPAC Name3-[(4-fluorophenyl)methyl]-5-[7-[4-(trifluoromethyl)phenyl]sulfonyl-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-thiadiazole
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCC2(CC1)CN(c1nc(Cc3ccc(F)cc3)ns1)C2
InChIInChI=1S/C23H22F4N4O2S2/c24-18-5-1-16(2-6-18)13-20-28-21(34-29-20)30-14-22(15-30)9-11-31(12-10-22)35(32,33)19-7-3-17(4-8-19)23(25,26)27/h1-8H,9-15H2
InChIKeyBPFDKAMKTZPMCB-UHFFFAOYSA-N
XLogP4.58
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.58
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-fluorophenyl)methyl]-5-[7-(5-methylthiophen-2-yl)sulfonyl-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-thiadiazole
CID 118386159
5-[4-(benzenesulfonyl)piperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole
CID 3288422
5-[7-(2,4-difluorophenyl)sulfonyl-2,7-diazaspiro[3.5]nonan-2-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole;5-[7-(3,4-dimethoxyphenyl)sulfonyl-2,7-diazaspiro[3.5]nonan-2-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole;3-[(4-fluorophenyl)methyl]-5-[7-(2-methoxy-5-methylphenyl)sulfonyl-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-thiadiazole
CID 118386152
5-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole
CID 4309849
2-(4-fluorophenyl)sulfonyl-7-(4-methoxyphenyl)sulfonyl-2,7-diazaspiro[3.5]nonane
CID 118386146
1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylic acid
CID 5243333
1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 5128326
5-[4-(6,7-dihydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole
CID 70870143
5-(1,4-diazepan-4-ium-1-yl)-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole
CID 7331232
3-[(3-methoxyphenyl)methyl]-5-[4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole
CID 42778689
1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenylethanone
CID 3456816
1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 3888506

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-5-[7-[4-(trifluoromethyl)phenyl]sulfonyl-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-5-[7-[4-(trifluoromethyl)phenyl]sulfonyl-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-thiadiazole (CID 118386142) is 3-[(4-fluorophenyl)methyl]-5-[7-[4-(trifluoromethyl)phenyl]sulfonyl-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-5-[7-[4-(trifluoromethyl)phenyl]sulfonyl-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-5-[7-[4-(trifluoromethyl)phenyl]sulfonyl-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-thiadiazole is O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCC2(CC1)CN(c1nc(Cc3ccc(F)cc3)ns1)C2.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-5-[7-[4-(trifluoromethyl)phenyl]sulfonyl-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-thiadiazole?
The InChIKey is BPFDKAMKTZPMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N4O2S2/c24-18-5-1-16(2-6-18)13-20-28-21(34-29-20)30-14-22(15-30)9-11-31(12-10-22)35(32,33)19-7-3-17(4-8-19)23(25,26)27/h1-8H,9-15H2.
What are the key properties of 3-[(4-fluorophenyl)methyl]-5-[7-[4-(trifluoromethyl)phenyl]sulfonyl-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-thiadiazole?
3-[(4-fluorophenyl)methyl]-5-[7-[4-(trifluoromethyl)phenyl]sulfonyl-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-thiadiazole has a molecular weight of 526.58 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-5-[7-[4-(trifluoromethyl)phenyl]sulfonyl-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 118386142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).