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

C24H36N4O2S — CID 26228838

IUPAC3-[3-(dimethylamino)propyl]-1-(2-phenylethyl)-8-[(3S)-thiolan-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCN(C)CCCN1C(=O)N(CCc2ccccc2)C2(CCN([C@H]3CCSC3)CC2)C1=O
InChIInChI=1S/C24H36N4O2S/c1-25(2)13-6-14-27-22(29)24(11-16-26(17-12-24)21-10-18-31-19-21)28(23(27)30)15-9-20-7-4-3-5-8-20/h3-5,7-8,21H,6,9-19H2,1-2H3/t21-/m0/s1
InChIKeyWACWFIHMQPBURD-NRFANRHFSA-N
MW444.65 g/mol
LogP2.79
Rot. Bonds8

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

3-[3-(dimethylamino)propyl]-1-(2-phenylethyl)-8-[(3S)-thiolan-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 26228838) has the molecular formula C24H36N4O2S and a molecular weight of 444.65 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl]-1-(2-phenylethyl)-8-[(3S)-thiolan-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[3-(dimethylamino)propyl]-1-(2-phenylethyl)-8-[(3S)-thiolan-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID26228838
Molecular FormulaC24H36N4O2S
Molecular Weight444.65 g/mol
Exact Mass444.26
IUPAC Name3-[3-(dimethylamino)propyl]-1-(2-phenylethyl)-8-[(3S)-thiolan-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCN(C)CCCN1C(=O)N(CCc2ccccc2)C2(CCN([C@H]3CCSC3)CC2)C1=O
InChIInChI=1S/C24H36N4O2S/c1-25(2)13-6-14-27-22(29)24(11-16-26(17-12-24)21-10-18-31-19-21)28(23(27)30)15-9-20-7-4-3-5-8-20/h3-5,7-8,21H,6,9-19H2,1-2H3/t21-/m0/s1
InChIKeyWACWFIHMQPBURD-NRFANRHFSA-N
XLogP2.79
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.65
LogP ≤ 52.79
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-(2-methoxyethyl)-3-(2-phenylethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 45159376
1-benzyl-3-(2-methoxyethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 45164615
1-ethyl-3-(3-pyridin-3-ylpropyl)-8-[(3S)-thiolan-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26136624
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
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
2-[1-(3-methylbutyl)-2,4-dioxo-8-[(3S)-thiolan-3-yl]-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
CID 26141554
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
2-[2,4-dioxo-1-(2-phenylethyl)-8-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
CID 45164830
8-(3-methylbutyl)-3-(2-methylpropyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 23109321
1-benzyl-8-cyclopentyl-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26143131
8-(2,3-dihydro-1H-inden-2-yl)-1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26225829

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propyl]-1-(2-phenylethyl)-8-[(3S)-thiolan-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[3-(dimethylamino)propyl]-1-(2-phenylethyl)-8-[(3S)-thiolan-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 26228838) is 3-[3-(dimethylamino)propyl]-1-(2-phenylethyl)-8-[(3S)-thiolan-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[3-(dimethylamino)propyl]-1-(2-phenylethyl)-8-[(3S)-thiolan-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[3-(dimethylamino)propyl]-1-(2-phenylethyl)-8-[(3S)-thiolan-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is CN(C)CCCN1C(=O)N(CCc2ccccc2)C2(CCN([C@H]3CCSC3)CC2)C1=O.
What is the InChIKey of 3-[3-(dimethylamino)propyl]-1-(2-phenylethyl)-8-[(3S)-thiolan-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is WACWFIHMQPBURD-NRFANRHFSA-N. The full InChI is InChI=1S/C24H36N4O2S/c1-25(2)13-6-14-27-22(29)24(11-16-26(17-12-24)21-10-18-31-19-21)28(23(27)30)15-9-20-7-4-3-5-8-20/h3-5,7-8,21H,6,9-19H2,1-2H3/t21-/m0/s1.
What are the key properties of 3-[3-(dimethylamino)propyl]-1-(2-phenylethyl)-8-[(3S)-thiolan-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
3-[3-(dimethylamino)propyl]-1-(2-phenylethyl)-8-[(3S)-thiolan-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 444.65 g/mol, XLogP of 2.79, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propyl]-1-(2-phenylethyl)-8-[(3S)-thiolan-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 26228838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).