1-(2-methoxyethyl)-3-(2-phenylethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C22H31N3O3S — CID 45159376

IUPAC1-(2-methoxyethyl)-3-(2-phenylethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCOCCN1C(=O)N(CCc2ccccc2)C(=O)C12CCN(C1CCSC1)CC2
InChIInChI=1S/C22H31N3O3S/c1-28-15-14-25-21(27)24(11-7-18-5-3-2-4-6-18)20(26)22(25)9-12-23(13-10-22)19-8-16-29-17-19/h2-6,19H,7-17H2,1H3
InChIKeyWYHUGPDCPRXACJ-UHFFFAOYSA-N
MW417.58 g/mol
LogP2.48
Rot. Bonds7

About 1-(2-methoxyethyl)-3-(2-phenylethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

1-(2-methoxyethyl)-3-(2-phenylethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 45159376) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-(2-phenylethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-(2-phenylethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID45159376
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC Name1-(2-methoxyethyl)-3-(2-phenylethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCOCCN1C(=O)N(CCc2ccccc2)C(=O)C12CCN(C1CCSC1)CC2
InChIInChI=1S/C22H31N3O3S/c1-28-15-14-25-21(27)24(11-7-18-5-3-2-4-6-18)20(26)22(25)9-12-23(13-10-22)19-8-16-29-17-19/h2-6,19H,7-17H2,1H3
InChIKeyWYHUGPDCPRXACJ-UHFFFAOYSA-N
XLogP2.48
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-(2-methoxyethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 45164615
3-[3-(dimethylamino)propyl]-1-(2-phenylethyl)-8-[(3S)-thiolan-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26228838
1-(3-methoxypropyl)-3-(naphthalen-2-ylmethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 45160699
3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 45163261
8-[(4-hydroxyphenyl)methyl]-1-(2-methoxyethyl)-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26219539
1-benzyl-3-(2-methoxyethyl)-8-(oxan-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26134891
1-ethyl-3-(3-pyridin-3-ylpropyl)-8-[(3S)-thiolan-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26136624
3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-8-(thian-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26138453
8-[(2-fluorophenyl)methyl]-3-(2-methoxyethyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26138451
3-benzyl-1-(3-methoxypropyl)-8-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26213764
8-(2,3-dihydro-1H-inden-2-yl)-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26221523
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

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-(2-phenylethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 1-(2-methoxyethyl)-3-(2-phenylethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 45159376) is 1-(2-methoxyethyl)-3-(2-phenylethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 1-(2-methoxyethyl)-3-(2-phenylethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 1-(2-methoxyethyl)-3-(2-phenylethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is COCCN1C(=O)N(CCc2ccccc2)C(=O)C12CCN(C1CCSC1)CC2.
What is the InChIKey of 1-(2-methoxyethyl)-3-(2-phenylethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is WYHUGPDCPRXACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-28-15-14-25-21(27)24(11-7-18-5-3-2-4-6-18)20(26)22(25)9-12-23(13-10-22)19-8-16-29-17-19/h2-6,19H,7-17H2,1H3.
What are the key properties of 1-(2-methoxyethyl)-3-(2-phenylethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
1-(2-methoxyethyl)-3-(2-phenylethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 417.58 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-(2-phenylethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 45159376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).