3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C24H35N3O3S — CID 45163261

IUPAC3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCOc1cccc(CN2C(=O)N(CCC(C)C)C3(CCN(C4CCSC4)CC3)C2=O)c1
InChIInChI=1S/C24H35N3O3S/c1-18(2)7-11-27-23(29)26(16-19-5-4-6-21(15-19)30-3)22(28)24(27)9-12-25(13-10-24)20-8-14-31-17-20/h4-6,15,18,20H,7-14,16-17H2,1-3H3
InChIKeyAFROJSOLZPWBGH-UHFFFAOYSA-N
MW445.63 g/mol
LogP3.85
Rot. Bonds7

About 3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 45163261) has the molecular formula C24H35N3O3S and a molecular weight of 445.63 g/mol. Its IUPAC name is 3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID45163261
Molecular FormulaC24H35N3O3S
Molecular Weight445.63 g/mol
Exact Mass445.24
IUPAC Name3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCOc1cccc(CN2C(=O)N(CCC(C)C)C3(CCN(C4CCSC4)CC3)C2=O)c1
InChIInChI=1S/C24H35N3O3S/c1-18(2)7-11-27-23(29)26(16-19-5-4-6-21(15-19)30-3)22(28)24(27)9-12-25(13-10-24)20-8-14-31-17-20/h4-6,15,18,20H,7-14,16-17H2,1-3H3
InChIKeyAFROJSOLZPWBGH-UHFFFAOYSA-N
XLogP3.85
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.63
LogP ≤ 53.85
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

8-[(3-hydroxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26132897
1-(3-methoxypropyl)-3-(naphthalen-2-ylmethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 45160699
8-[(4-fluoro-3-methoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26135470
1-(2-methoxyethyl)-3-(2-phenylethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 45159376
2-[1-(3-methylbutyl)-2,4-dioxo-8-[(3S)-thiolan-3-yl]-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
CID 26141554
3-[2-(dimethylamino)ethyl]-8-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26224173
8-(1H-indol-2-ylmethyl)-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26136539
1-benzyl-3-(2-methoxyethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 45164615
8-[(2R)-butan-2-yl]-1-ethyl-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26231274
8-benzyl-3-[(3-methoxyphenyl)methyl]-1-(2-phenylmethoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 59169836
8-[(2,6-dimethylphenyl)methyl]-1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 15951294
1-[2-(4-methoxyphenyl)ethyl]-8-[(3-methoxyphenyl)methyl]-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26142333

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 45163261) is 3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is COc1cccc(CN2C(=O)N(CCC(C)C)C3(CCN(C4CCSC4)CC3)C2=O)c1.
What is the InChIKey of 3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is AFROJSOLZPWBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O3S/c1-18(2)7-11-27-23(29)26(16-19-5-4-6-21(15-19)30-3)22(28)24(27)9-12-25(13-10-24)20-8-14-31-17-20/h4-6,15,18,20H,7-14,16-17H2,1-3H3.
What are the key properties of 3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 445.63 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 45163261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).