[(5S)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone

C21H27N3O3S — CID 25298423

IUPAC[(5S)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone
SMILESCOc1cccc(CN2CCC[C@]3(CCN(C(=O)c4cscn4)C3)C2)c1OC
InChIInChI=1S/C21H27N3O3S/c1-26-18-6-3-5-16(19(18)27-2)11-23-9-4-7-21(13-23)8-10-24(14-21)20(25)17-12-28-15-22-17/h3,5-6,12,15H,4,7-11,13-14H2,1-2H3/t21-/m0/s1
InChIKeyWERVGHFRZOCHGG-NRFANRHFSA-N
MW401.53 g/mol
LogP3.29
Rot. Bonds5

About [(5S)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone

[(5S)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 25298423) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is [(5S)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(5S)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID25298423
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name[(5S)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone
SMILESCOc1cccc(CN2CCC[C@]3(CCN(C(=O)c4cscn4)C3)C2)c1OC
InChIInChI=1S/C21H27N3O3S/c1-26-18-6-3-5-16(19(18)27-2)11-23-9-4-7-21(13-23)8-10-24(14-21)20(25)17-12-28-15-22-17/h3,5-6,12,15H,4,7-11,13-14H2,1-2H3/t21-/m0/s1
InChIKeyWERVGHFRZOCHGG-NRFANRHFSA-N
XLogP3.29
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
CID 45239795
[(5R)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 25453702
1-[9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]but-3-en-1-one
CID 45229052
[9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(2-methylpyrazol-3-yl)methanone
CID 45205230
1-[(5R)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-phenoxypropan-1-one
CID 42358037
1-[9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-(furan-2-yl)ethane-1,2-dione
CID 45229319
1-[2-[(5S)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]pyrrolidin-2-one
CID 25455750
2-(cyclohexen-1-yl)-1-[(5S)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]ethanone
CID 26336549
[(5S)-9-(3-phenylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone
CID 42341584
[(5R)-7-[(4-phenylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-(1,3-thiazol-4-yl)methanone
CID 97473134
[7-[(4-phenylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-(1,3-thiazol-4-yl)methanone
CID 131661553
[2-[(2-methoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-pyrazin-2-ylmethanone
CID 3233419

Frequently Asked Questions

What is the IUPAC name of [(5S)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [(5S)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone (CID 25298423) is [(5S)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(5S)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(5S)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone is COc1cccc(CN2CCC[C@]3(CCN(C(=O)c4cscn4)C3)C2)c1OC.
What is the InChIKey of [(5S)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is WERVGHFRZOCHGG-NRFANRHFSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-26-18-6-3-5-16(19(18)27-2)11-23-9-4-7-21(13-23)8-10-24(14-21)20(25)17-12-28-15-22-17/h3,5-6,12,15H,4,7-11,13-14H2,1-2H3/t21-/m0/s1.
What are the key properties of [(5S)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone?
[(5S)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 401.53 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 25298423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).