2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-(2-hydroxyethylsulfanylamino)benzamide

C27H34F2N4O2S — CID 155780872

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-(2-hydroxyethylsulfanylamino)benzamide
SMILESO=C(Nc1cccc(N2CCC(F)(F)CC2)c1)c1ccc(NSCCO)cc1N1CCC2(CC1)CC2
InChIInChI=1S/C27H34F2N4O2S/c28-27(29)10-14-32(15-11-27)22-3-1-2-20(18-22)30-25(35)23-5-4-21(31-36-17-16-34)19-24(23)33-12-8-26(6-7-26)9-13-33/h1-5,18-19,31,34H,6-17H2,(H,30,35)
InChIKeyUMWSTRBOVRTIJY-UHFFFAOYSA-N
MW516.66 g/mol
LogP5.61
Rot. Bonds8

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-(2-hydroxyethylsulfanylamino)benzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-(2-hydroxyethylsulfanylamino)benzamide (PubChem CID 155780872) has the molecular formula C27H34F2N4O2S and a molecular weight of 516.66 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-(2-hydroxyethylsulfanylamino)benzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-(2-hydroxyethylsulfanylamino)benzamide
PubChem CID155780872
Molecular FormulaC27H34F2N4O2S
Molecular Weight516.66 g/mol
Exact Mass516.24
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-(2-hydroxyethylsulfanylamino)benzamide
SMILESO=C(Nc1cccc(N2CCC(F)(F)CC2)c1)c1ccc(NSCCO)cc1N1CCC2(CC1)CC2
InChIInChI=1S/C27H34F2N4O2S/c28-27(29)10-14-32(15-11-27)22-3-1-2-20(18-22)30-25(35)23-5-4-21(31-36-17-16-34)19-24(23)33-12-8-26(6-7-26)9-13-33/h1-5,18-19,31,34H,6-17H2,(H,30,35)
InChIKeyUMWSTRBOVRTIJY-UHFFFAOYSA-N
XLogP5.61
TPSA67.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.66
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_I(4)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-[1-(4,4-difluoropiperidin-1-yl)pyrrolo[1,2-c]pyrimidin-3-yl]-4-(2-hydroxyethylsulfanylamino)benzamide;ethane
CID 170791759
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-[(1-ethynylcyclopropyl)sulfonylamino]benzamide
CID 176805062
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)-4-(2-hydroxyethylsulfanylamino)-N-(2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)benzamide
CID 177197243
2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(3-methylsulfonyl-2-oxo-1,3-benzoxazol-5-yl)benzamide
CID 174310692
2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzamide
CID 177197295
2-[4-(difluoromethylidene)piperidin-1-yl]-N-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-4-methyl-2-pyridinyl]-4-(2-hydroxyethylsulfanylamino)benzamide
CID 167272281
2-(6-azaspiro[2.5]octan-6-yl)-N-[4-cyclopropyl-3-(4,4-difluoropiperidin-1-yl)phenyl]-4-iodobenzamide
CID 170179125
N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)phenyl]-6-(4,4-difluoropiperidin-1-yl)-5-nitropyridine-2-carboxamide
CID 170178892
2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-[4-(3-methylpyrrolidin-1-yl)pyrimidin-2-yl]benzamide
CID 171825069
2-[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]carbamoyl]anilino]sulfanylethyl 2-methylpropanoate
CID 170179156

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-(2-hydroxyethylsulfanylamino)benzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-(2-hydroxyethylsulfanylamino)benzamide (CID 155780872) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-(2-hydroxyethylsulfanylamino)benzamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-(2-hydroxyethylsulfanylamino)benzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-(2-hydroxyethylsulfanylamino)benzamide is O=C(Nc1cccc(N2CCC(F)(F)CC2)c1)c1ccc(NSCCO)cc1N1CCC2(CC1)CC2.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-(2-hydroxyethylsulfanylamino)benzamide?
The InChIKey is UMWSTRBOVRTIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N4O2S/c28-27(29)10-14-32(15-11-27)22-3-1-2-20(18-22)30-25(35)23-5-4-21(31-36-17-16-34)19-24(23)33-12-8-26(6-7-26)9-13-33/h1-5,18-19,31,34H,6-17H2,(H,30,35).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-(2-hydroxyethylsulfanylamino)benzamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-(2-hydroxyethylsulfanylamino)benzamide has a molecular weight of 516.66 g/mol, XLogP of 5.61, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-(2-hydroxyethylsulfanylamino)benzamide is sourced from PubChem (CID 155780872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).