(2S)-N-(3,4-difluorophenyl)-6-[2-(4-methylsulfanylphenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxamide

C23H24F2N2O2S — CID 42438229

IUPAC(2S)-N-(3,4-difluorophenyl)-6-[2-(4-methylsulfanylphenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCSc1ccc(CC(=O)N2CCC3(CC2)C[C@@H]3C(=O)Nc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C23H24F2N2O2S/c1-30-17-5-2-15(3-6-17)12-21(28)27-10-8-23(9-11-27)14-18(23)22(29)26-16-4-7-19(24)20(25)13-16/h2-7,13,18H,8-12,14H2,1H3,(H,26,29)/t18-/m1/s1
InChIKeyLVIMIMINSXZSHS-GOSISDBHSA-N
MW430.52 g/mol
LogP4.50
Rot. Bonds5

About (2S)-N-(3,4-difluorophenyl)-6-[2-(4-methylsulfanylphenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxamide

(2S)-N-(3,4-difluorophenyl)-6-[2-(4-methylsulfanylphenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 42438229) has the molecular formula C23H24F2N2O2S and a molecular weight of 430.52 g/mol. Its IUPAC name is (2S)-N-(3,4-difluorophenyl)-6-[2-(4-methylsulfanylphenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3,4-difluorophenyl)-6-[2-(4-methylsulfanylphenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID42438229
Molecular FormulaC23H24F2N2O2S
Molecular Weight430.52 g/mol
Exact Mass430.15
IUPAC Name(2S)-N-(3,4-difluorophenyl)-6-[2-(4-methylsulfanylphenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCSc1ccc(CC(=O)N2CCC3(CC2)C[C@@H]3C(=O)Nc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C23H24F2N2O2S/c1-30-17-5-2-15(3-6-17)12-21(28)27-10-8-23(9-11-27)14-18(23)22(29)26-16-4-7-19(24)20(25)13-16/h2-7,13,18H,8-12,14H2,1H3,(H,26,29)/t18-/m1/s1
InChIKeyLVIMIMINSXZSHS-GOSISDBHSA-N
XLogP4.50
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,3-benzodioxol-5-yl)-5-[2-(4-fluorophenyl)acetyl]-5-azaspiro[2.4]heptane-2-carboxamide
CID 131661543
1-[2-(4-chlorophenyl)acetyl]-N-(3,4-difluorophenyl)piperidine-4-carboxamide
CID 113008999
(2S)-6-(cyclohexene-1-carbonyl)-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 26342976
(2R)-N-(3,4-difluorophenyl)-6-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 42246673
(2S)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 42406527
6-[2-(1,3-benzodioxol-5-yl)acetyl]-N-phenyl-6-azaspiro[2.5]octane-2-carboxamide
CID 45178295
6-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 126465484
6-[2-(4-bromo-3-fluorophenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 120514702
(2S)-N-(4-methylsulfanylphenyl)-6-[3-(2-oxopyrrolidin-1-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 26339181
1-(4-methylpiperazin-1-yl)-2-(4-methylsulfanylphenyl)ethanone
CID 110771209
1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-one
CID 82486070
1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(4-methylsulfanylphenyl)ethanone
CID 56907458

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3,4-difluorophenyl)-6-[2-(4-methylsulfanylphenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-N-(3,4-difluorophenyl)-6-[2-(4-methylsulfanylphenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 42438229) is (2S)-N-(3,4-difluorophenyl)-6-[2-(4-methylsulfanylphenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-N-(3,4-difluorophenyl)-6-[2-(4-methylsulfanylphenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-N-(3,4-difluorophenyl)-6-[2-(4-methylsulfanylphenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxamide is CSc1ccc(CC(=O)N2CCC3(CC2)C[C@@H]3C(=O)Nc2ccc(F)c(F)c2)cc1.
What is the InChIKey of (2S)-N-(3,4-difluorophenyl)-6-[2-(4-methylsulfanylphenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is LVIMIMINSXZSHS-GOSISDBHSA-N. The full InChI is InChI=1S/C23H24F2N2O2S/c1-30-17-5-2-15(3-6-17)12-21(28)27-10-8-23(9-11-27)14-18(23)22(29)26-16-4-7-19(24)20(25)13-16/h2-7,13,18H,8-12,14H2,1H3,(H,26,29)/t18-/m1/s1.
What are the key properties of (2S)-N-(3,4-difluorophenyl)-6-[2-(4-methylsulfanylphenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-N-(3,4-difluorophenyl)-6-[2-(4-methylsulfanylphenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 430.52 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3,4-difluorophenyl)-6-[2-(4-methylsulfanylphenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 42438229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).