[(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]-(4-methyl-5-phenylthiophen-2-yl)methanone

C21H25NO2S — CID 135113087

IUPAC[(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]-(4-methyl-5-phenylthiophen-2-yl)methanone
SMILESCc1cc(C(=O)N2CCC[C@@]3(CCC[C@H]3O)C2)sc1-c1ccccc1
InChIInChI=1S/C21H25NO2S/c1-15-13-17(25-19(15)16-7-3-2-4-8-16)20(24)22-12-6-11-21(14-22)10-5-9-18(21)23/h2-4,7-8,13,18,23H,5-6,9-12,14H2,1H3/t18-,21+/m1/s1
InChIKeyRIUFWYYNGBWFIZ-NQIIRXRSSA-N
MW355.50 g/mol
LogP4.49
Rot. Bonds2

About [(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]-(4-methyl-5-phenylthiophen-2-yl)methanone

[(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]-(4-methyl-5-phenylthiophen-2-yl)methanone (PubChem CID 135113087) has the molecular formula C21H25NO2S and a molecular weight of 355.50 g/mol. Its IUPAC name is [(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]-(4-methyl-5-phenylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]-(4-methyl-5-phenylthiophen-2-yl)methanone
PubChem CID135113087
Molecular FormulaC21H25NO2S
Molecular Weight355.50 g/mol
Exact Mass355.16
IUPAC Name[(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]-(4-methyl-5-phenylthiophen-2-yl)methanone
SMILESCc1cc(C(=O)N2CCC[C@@]3(CCC[C@H]3O)C2)sc1-c1ccccc1
InChIInChI=1S/C21H25NO2S/c1-15-13-17(25-19(15)16-7-3-2-4-8-16)20(24)22-12-6-11-21(14-22)10-5-9-18(21)23/h2-4,7-8,13,18,23H,5-6,9-12,14H2,1H3/t18-,21+/m1/s1
InChIKeyRIUFWYYNGBWFIZ-NQIIRXRSSA-N
XLogP4.49
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(4-methyl-5-phenylthiophen-2-yl)methanone
CID 95706997
[4-(4-methyl-5-phenylthiophene-2-carbonyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 1244175
(2-chloro-3-methylphenyl)-[(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]methanone
CID 135101178
5-[(4R,5R)-4-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-4,6-dimethylpyran-2-one
CID 163316196
[(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]-(1-methylindol-3-yl)methanone
CID 164696777
(3S,6R)-6-amino-1-(4-methyl-5-phenylthiophene-2-carbonyl)azepane-3-carboxylic acid;hydrochloride
CID 171711553
[2-(4-fluorophenyl)-5-methyl-1H-imidazol-4-yl]-[(4R,5R)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]methanone
CID 164693392
[5-(4-fluorophenyl)-4-methylthiophen-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111561560
(4R,5R)-N-(3,5-dimethylphenyl)-4-hydroxy-7-azaspiro[4.5]decane-7-carboxamide
CID 135113824
(7-fluoro-3-methyl-1H-indol-2-yl)-[(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]methanone
CID 164696251
4-methyl-N-(1-methylpiperidin-4-yl)-5-phenylthiophene-2-carboxamide
CID 25236677
(4-aminopiperidin-1-yl)-[5-(4-fluorophenyl)-4-methylthiophen-2-yl]methanone
CID 119375812

Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]-(4-methyl-5-phenylthiophen-2-yl)methanone?
The IUPAC name of [(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]-(4-methyl-5-phenylthiophen-2-yl)methanone (CID 135113087) is [(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]-(4-methyl-5-phenylthiophen-2-yl)methanone.
What is the SMILES notation for [(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]-(4-methyl-5-phenylthiophen-2-yl)methanone?
The canonical SMILES for [(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]-(4-methyl-5-phenylthiophen-2-yl)methanone is Cc1cc(C(=O)N2CCC[C@@]3(CCC[C@H]3O)C2)sc1-c1ccccc1.
What is the InChIKey of [(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]-(4-methyl-5-phenylthiophen-2-yl)methanone?
The InChIKey is RIUFWYYNGBWFIZ-NQIIRXRSSA-N. The full InChI is InChI=1S/C21H25NO2S/c1-15-13-17(25-19(15)16-7-3-2-4-8-16)20(24)22-12-6-11-21(14-22)10-5-9-18(21)23/h2-4,7-8,13,18,23H,5-6,9-12,14H2,1H3/t18-,21+/m1/s1.
What are the key properties of [(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]-(4-methyl-5-phenylthiophen-2-yl)methanone?
[(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]-(4-methyl-5-phenylthiophen-2-yl)methanone has a molecular weight of 355.50 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]-(4-methyl-5-phenylthiophen-2-yl)methanone is sourced from PubChem (CID 135113087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).