2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-4-(1-hydroxypropan-2-yl)benzamide

C27H37N3O2S — CID 155780844

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-4-(1-hydroxypropan-2-yl)benzamide
SMILESCC(CO)c1ccc(C(=O)Nc2cccc(SNC(C)(C)C)c2)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C27H37N3O2S/c1-19(18-31)20-8-9-23(24(16-20)30-14-12-27(10-11-27)13-15-30)25(32)28-21-6-5-7-22(17-21)33-29-26(2,3)4/h5-9,16-17,19,29,31H,10-15,18H2,1-4H3,(H,28,32)
InChIKeyINWWYQVWJHKQNE-UHFFFAOYSA-N
MW467.68 g/mol
LogP5.81
Rot. Bonds7

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-4-(1-hydroxypropan-2-yl)benzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-4-(1-hydroxypropan-2-yl)benzamide (PubChem CID 155780844) has the molecular formula C27H37N3O2S and a molecular weight of 467.68 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-4-(1-hydroxypropan-2-yl)benzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-4-(1-hydroxypropan-2-yl)benzamide
PubChem CID155780844
Molecular FormulaC27H37N3O2S
Molecular Weight467.68 g/mol
Exact Mass467.26
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-4-(1-hydroxypropan-2-yl)benzamide
SMILESCC(CO)c1ccc(C(=O)Nc2cccc(SNC(C)(C)C)c2)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C27H37N3O2S/c1-19(18-31)20-8-9-23(24(16-20)30-14-12-27(10-11-27)13-15-30)25(32)28-21-6-5-7-22(17-21)33-29-26(2,3)4/h5-9,16-17,19,29,31H,10-15,18H2,1-4H3,(H,28,32)
InChIKeyINWWYQVWJHKQNE-UHFFFAOYSA-N
XLogP5.81
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.68
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-6-fluoropyridine-3-carboxamide
CID 155781222
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-6-[[3-(hydroxymethyl)oxetan-3-yl]amino]pyridine-3-carboxamide
CID 155781304
2-(6-azaspiro[2.5]octan-6-yl)-4-methylsulfonyl-N-(3-propan-2-ylphenyl)benzamide
CID 155780973
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-4-methylsulfonylbenzamide
CID 167548149
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide
CID 155780813
CID 155780788
CID 155780788
3-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrazine-2-carboxamide
CID 155781040
2-(6-azaspiro[2.5]octan-6-yl)-N-(3-methylsulfonylphenyl)-4-sulfamoylbenzamide
CID 155780988
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-4-(1-methylimidazol-2-yl)benzamide
CID 155780864
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)-4-benzylsulfanyl-N-(4',4'-difluorospiro[1H-2-benzofuran-3,1'-cyclohexane]-5-yl)benzamide
CID 171798159
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

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-4-(1-hydroxypropan-2-yl)benzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-4-(1-hydroxypropan-2-yl)benzamide (CID 155780844) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-4-(1-hydroxypropan-2-yl)benzamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-4-(1-hydroxypropan-2-yl)benzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-4-(1-hydroxypropan-2-yl)benzamide is CC(CO)c1ccc(C(=O)Nc2cccc(SNC(C)(C)C)c2)c(N2CCC3(CC2)CC3)c1.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-4-(1-hydroxypropan-2-yl)benzamide?
The InChIKey is INWWYQVWJHKQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O2S/c1-19(18-31)20-8-9-23(24(16-20)30-14-12-27(10-11-27)13-15-30)25(32)28-21-6-5-7-22(17-21)33-29-26(2,3)4/h5-9,16-17,19,29,31H,10-15,18H2,1-4H3,(H,28,32).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-4-(1-hydroxypropan-2-yl)benzamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-4-(1-hydroxypropan-2-yl)benzamide has a molecular weight of 467.68 g/mol, XLogP of 5.81, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-4-(1-hydroxypropan-2-yl)benzamide is sourced from PubChem (CID 155780844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).