3-ethyl-8-[(2S)-1-methylsulfanylpropan-2-yl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C21H31N3O2S — CID 26220331

IUPAC3-ethyl-8-[(2S)-1-methylsulfanylpropan-2-yl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCN1C(=O)N(CCc2ccccc2)C2(CCN([C@@H](C)CSC)CC2)C1=O
InChIInChI=1S/C21H31N3O2S/c1-4-23-19(25)21(11-14-22(15-12-21)17(2)16-27-3)24(20(23)26)13-10-18-8-6-5-7-9-18/h5-9,17H,4,10-16H2,1-3H3/t17-/m0/s1
InChIKeyOMWUPRHZVMFKEW-KRWDZBQOSA-N
MW389.57 g/mol
LogP3.10
Rot. Bonds7

About 3-ethyl-8-[(2S)-1-methylsulfanylpropan-2-yl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

3-ethyl-8-[(2S)-1-methylsulfanylpropan-2-yl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 26220331) has the molecular formula C21H31N3O2S and a molecular weight of 389.57 g/mol. Its IUPAC name is 3-ethyl-8-[(2S)-1-methylsulfanylpropan-2-yl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-ethyl-8-[(2S)-1-methylsulfanylpropan-2-yl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID26220331
Molecular FormulaC21H31N3O2S
Molecular Weight389.57 g/mol
Exact Mass389.21
IUPAC Name3-ethyl-8-[(2S)-1-methylsulfanylpropan-2-yl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCN1C(=O)N(CCc2ccccc2)C2(CCN([C@@H](C)CSC)CC2)C1=O
InChIInChI=1S/C21H31N3O2S/c1-4-23-19(25)21(11-14-22(15-12-21)17(2)16-27-3)24(20(23)26)13-10-18-8-6-5-7-9-18/h5-9,17H,4,10-16H2,1-3H3/t17-/m0/s1
InChIKeyOMWUPRHZVMFKEW-KRWDZBQOSA-N
XLogP3.10
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[8-butan-2-yl-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
CID 45163960
1-ethyl-8-[(2R)-1-methylsulfanylpropan-2-yl]-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26143532
1-(3-methylbutyl)-8-[(2R)-1-methylsulfanylpropan-2-yl]-3-(3-pyridin-4-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26224271
8-[(2R)-1-hydroxypropan-2-yl]-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26214497
1-ethyl-3-methyl-8-[(2S)-1-methylsulfanylpropan-2-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26221856
8-(3-methylbutyl)-3-(2-methylpropyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 23109321
8-(2,3-dihydro-1H-inden-2-yl)-3-(2-methylpropyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26227457
3-benzyl-8-[(2S)-butan-2-yl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26224764
3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-(4-phenylbutan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 45162214
1-ethyl-8-(1-hydroxypropan-2-yl)-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 45160047
8-[(2R)-4-(1H-indol-3-yl)butan-2-yl]-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26233132
1-butyl-3-(2-methylpropyl)-8-(6-phenylhexyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride
CID 23109302

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-8-[(2S)-1-methylsulfanylpropan-2-yl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-ethyl-8-[(2S)-1-methylsulfanylpropan-2-yl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 26220331) is 3-ethyl-8-[(2S)-1-methylsulfanylpropan-2-yl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-ethyl-8-[(2S)-1-methylsulfanylpropan-2-yl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-ethyl-8-[(2S)-1-methylsulfanylpropan-2-yl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is CCN1C(=O)N(CCc2ccccc2)C2(CCN([C@@H](C)CSC)CC2)C1=O.
What is the InChIKey of 3-ethyl-8-[(2S)-1-methylsulfanylpropan-2-yl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is OMWUPRHZVMFKEW-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H31N3O2S/c1-4-23-19(25)21(11-14-22(15-12-21)17(2)16-27-3)24(20(23)26)13-10-18-8-6-5-7-9-18/h5-9,17H,4,10-16H2,1-3H3/t17-/m0/s1.
What are the key properties of 3-ethyl-8-[(2S)-1-methylsulfanylpropan-2-yl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
3-ethyl-8-[(2S)-1-methylsulfanylpropan-2-yl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 389.57 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-8-[(2S)-1-methylsulfanylpropan-2-yl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 26220331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).