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

C21H29N3O3S — CID 45164615

IUPAC1-benzyl-3-(2-methoxyethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCOCCN1C(=O)N(Cc2ccccc2)C2(CCN(C3CCSC3)CC2)C1=O
InChIInChI=1S/C21H29N3O3S/c1-27-13-12-23-19(25)21(8-10-22(11-9-21)18-7-14-28-16-18)24(20(23)26)15-17-5-3-2-4-6-17/h2-6,18H,7-16H2,1H3
InChIKeyCNQPNPKHSLJACU-UHFFFAOYSA-N
MW403.55 g/mol
LogP2.44
Rot. Bonds6

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

1-benzyl-3-(2-methoxyethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 45164615) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is 1-benzyl-3-(2-methoxyethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name1-benzyl-3-(2-methoxyethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID45164615
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name1-benzyl-3-(2-methoxyethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCOCCN1C(=O)N(Cc2ccccc2)C2(CCN(C3CCSC3)CC2)C1=O
InChIInChI=1S/C21H29N3O3S/c1-27-13-12-23-19(25)21(8-10-22(11-9-21)18-7-14-28-16-18)24(20(23)26)15-17-5-3-2-4-6-17/h2-6,18H,7-16H2,1H3
InChIKeyCNQPNPKHSLJACU-UHFFFAOYSA-N
XLogP2.44
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.44
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-(oxan-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26134891
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-(dimethylamino)propyl]-1-(2-phenylethyl)-8-[(3S)-thiolan-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26228838
4-[1-benzyl-3-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-4-oxobutanoic acid
CID 166613482
3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 45163261
1-benzyl-8-[[4-(furan-2-yl)phenyl]methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26232504
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
1-benzyl-3-(2-methoxyethyl)-8-[(5-methyl-1H-imidazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26133974
1-benzyl-3-(2-methoxyethyl)-8-(1,2-oxazole-5-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165428107
1-benzyl-8-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26134800

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-methoxyethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 1-benzyl-3-(2-methoxyethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 45164615) is 1-benzyl-3-(2-methoxyethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 1-benzyl-3-(2-methoxyethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 1-benzyl-3-(2-methoxyethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is COCCN1C(=O)N(Cc2ccccc2)C2(CCN(C3CCSC3)CC2)C1=O.
What is the InChIKey of 1-benzyl-3-(2-methoxyethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is CNQPNPKHSLJACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-27-13-12-23-19(25)21(8-10-22(11-9-21)18-7-14-28-16-18)24(20(23)26)15-17-5-3-2-4-6-17/h2-6,18H,7-16H2,1H3.
What are the key properties of 1-benzyl-3-(2-methoxyethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
1-benzyl-3-(2-methoxyethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 403.55 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-methoxyethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 45164615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).