2-(6-azaspiro[2.5]octan-6-yl)-4-benzylsulfanyl-N-(4',4'-difluorospiro[1H-2-benzofuran-3,1'-cyclohexane]-5-yl)benzamide

C34H36F2N2O2S — CID 171798159

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-4-benzylsulfanyl-N-(4',4'-difluorospiro[1H-2-benzofuran-3,1'-cyclohexane]-5-yl)benzamide
SMILESO=C(Nc1ccc2c(c1)C1(CCC(F)(F)CC1)OC2)c1ccc(SCc2ccccc2)cc1N1CCC2(CC1)CC2
InChIInChI=1S/C34H36F2N2O2S/c35-34(36)14-12-33(13-15-34)29-20-26(7-6-25(29)22-40-33)37-31(39)28-9-8-27(41-23-24-4-2-1-3-5-24)21-30(28)38-18-16-32(10-11-32)17-19-38/h1-9,20-21H,10-19,22-23H2,(H,37,39)
InChIKeyYSUNZFVVWIQGQI-UHFFFAOYSA-N
MW574.74 g/mol
LogP8.55
Rot. Bonds6

About 2-(6-azaspiro[2.5]octan-6-yl)-4-benzylsulfanyl-N-(4',4'-difluorospiro[1H-2-benzofuran-3,1'-cyclohexane]-5-yl)benzamide

2-(6-azaspiro[2.5]octan-6-yl)-4-benzylsulfanyl-N-(4',4'-difluorospiro[1H-2-benzofuran-3,1'-cyclohexane]-5-yl)benzamide (PubChem CID 171798159) has the molecular formula C34H36F2N2O2S and a molecular weight of 574.74 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-4-benzylsulfanyl-N-(4',4'-difluorospiro[1H-2-benzofuran-3,1'-cyclohexane]-5-yl)benzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-4-benzylsulfanyl-N-(4',4'-difluorospiro[1H-2-benzofuran-3,1'-cyclohexane]-5-yl)benzamide
PubChem CID171798159
Molecular FormulaC34H36F2N2O2S
Molecular Weight574.74 g/mol
Exact Mass574.25
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-4-benzylsulfanyl-N-(4',4'-difluorospiro[1H-2-benzofuran-3,1'-cyclohexane]-5-yl)benzamide
SMILESO=C(Nc1ccc2c(c1)C1(CCC(F)(F)CC1)OC2)c1ccc(SCc2ccccc2)cc1N1CCC2(CC1)CC2
InChIInChI=1S/C34H36F2N2O2S/c35-34(36)14-12-33(13-15-34)29-20-26(7-6-25(29)22-40-33)37-31(39)28-9-8-27(41-23-24-4-2-1-3-5-24)21-30(28)38-18-16-32(10-11-32)17-19-38/h1-9,20-21H,10-19,22-23H2,(H,37,39)
InChIKeyYSUNZFVVWIQGQI-UHFFFAOYSA-N
XLogP8.55
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.74
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-azaspiro[2.5]octan-6-yl)-4-(ethylsulfonylamino)-N-spiro[1H-2-benzofuran-3,1'-cyclobutane]-5-ylbenzamide
CID 171798101
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-(2-hydroxyethylsulfanylamino)benzamide
CID 155780872
2-(6-azaspiro[2.5]octan-6-yl)-N-[4-cyclopropyl-3-(4,4-difluoropiperidin-1-yl)phenyl]-4-iodobenzamide
CID 170179125
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-4-(1-hydroxypropan-2-yl)benzamide
CID 155780844
2-(6-azaspiro[2.5]octan-6-yl)-N-(4,4-difluoro-1'-methyl-2'-oxospiro[cyclohexane-1,3'-indole]-5'-yl)-4-(ethylsulfonylamino)benzamide
CID 171798133
N-[3-(5-azaspiro[2.4]heptan-5-yl)-4-(fluoromethoxy)phenyl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylbenzamide
CID 170178588
2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)pyrazolo[1,5-a]pyridin-6-yl]-4-iodobenzamide
CID 171484741
2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(fluoromethoxy)-3-(3-fluoro-3-methylpyrrolidin-1-yl)phenyl]-4-(2-hydroxyethylamino)sulfanylbenzamide
CID 170178590
2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(2-oxo-1-propan-2-yl-3H-indol-6-yl)benzamide
CID 170791666
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethoxy)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 170179150
2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-4-(2-hydroxyethylsulfanylamino)benzamide
CID 171824891
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-[(1-ethynylcyclopropyl)sulfonylamino]benzamide
CID 176805062

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-benzylsulfanyl-N-(4',4'-difluorospiro[1H-2-benzofuran-3,1'-cyclohexane]-5-yl)benzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-benzylsulfanyl-N-(4',4'-difluorospiro[1H-2-benzofuran-3,1'-cyclohexane]-5-yl)benzamide (CID 171798159) is 2-(6-azaspiro[2.5]octan-6-yl)-4-benzylsulfanyl-N-(4',4'-difluorospiro[1H-2-benzofuran-3,1'-cyclohexane]-5-yl)benzamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-4-benzylsulfanyl-N-(4',4'-difluorospiro[1H-2-benzofuran-3,1'-cyclohexane]-5-yl)benzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-4-benzylsulfanyl-N-(4',4'-difluorospiro[1H-2-benzofuran-3,1'-cyclohexane]-5-yl)benzamide is O=C(Nc1ccc2c(c1)C1(CCC(F)(F)CC1)OC2)c1ccc(SCc2ccccc2)cc1N1CCC2(CC1)CC2.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-4-benzylsulfanyl-N-(4',4'-difluorospiro[1H-2-benzofuran-3,1'-cyclohexane]-5-yl)benzamide?
The InChIKey is YSUNZFVVWIQGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F2N2O2S/c35-34(36)14-12-33(13-15-34)29-20-26(7-6-25(29)22-40-33)37-31(39)28-9-8-27(41-23-24-4-2-1-3-5-24)21-30(28)38-18-16-32(10-11-32)17-19-38/h1-9,20-21H,10-19,22-23H2,(H,37,39).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-4-benzylsulfanyl-N-(4',4'-difluorospiro[1H-2-benzofuran-3,1'-cyclohexane]-5-yl)benzamide?
2-(6-azaspiro[2.5]octan-6-yl)-4-benzylsulfanyl-N-(4',4'-difluorospiro[1H-2-benzofuran-3,1'-cyclohexane]-5-yl)benzamide has a molecular weight of 574.74 g/mol, XLogP of 8.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaspiro[2.5]octan-6-yl)-4-benzylsulfanyl-N-(4',4'-difluorospiro[1H-2-benzofuran-3,1'-cyclohexane]-5-yl)benzamide is sourced from PubChem (CID 171798159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).