8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C19H24N4O3S — CID 146415096

IUPAC8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCOCCN1C(=O)NC2(CCN(C(C)c3ccc4scnc4c3)CC2)C1=O
InChIInChI=1S/C19H24N4O3S/c1-13(14-3-4-16-15(11-14)20-12-27-16)22-7-5-19(6-8-22)17(24)23(9-10-26-2)18(25)21-19/h3-4,11-13H,5-10H2,1-2H3,(H,21,25)
InChIKeySAUUBKQCRJXJTI-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.39
Rot. Bonds5

About 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 146415096) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID146415096
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC Name8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCOCCN1C(=O)NC2(CCN(C(C)c3ccc4scnc4c3)CC2)C1=O
InChIInChI=1S/C19H24N4O3S/c1-13(14-3-4-16-15(11-14)20-12-27-16)22-7-5-19(6-8-22)17(24)23(9-10-26-2)18(25)21-19/h3-4,11-13H,5-10H2,1-2H3,(H,21,25)
InChIKeySAUUBKQCRJXJTI-UHFFFAOYSA-N
XLogP2.39
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 146415287
8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 146415251
8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(6-methyl-3-pyridinyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 146415335
8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decan-2-one
CID 146415044
bis(4-[8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile);bis(4-[8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile)
CID 161163834
7-[1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-2-one
CID 146412484
(5R)-3-(2-methoxyethyl)-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 35422277
3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 62849845
5-[1-(4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-6-yl)ethyl]-1,3-benzothiazole
CID 154685730
5-[(1R)-1-(2-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethyl]-1,3-benzothiazole
CID 146412703
5-[1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole
CID 146412633
[2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane
CID 146414682

Frequently Asked Questions

What is the IUPAC name of 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 146415096) is 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is COCCN1C(=O)NC2(CCN(C(C)c3ccc4scnc4c3)CC2)C1=O.
What is the InChIKey of 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is SAUUBKQCRJXJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-13(14-3-4-16-15(11-14)20-12-27-16)22-7-5-19(6-8-22)17(24)23(9-10-26-2)18(25)21-19/h3-4,11-13H,5-10H2,1-2H3,(H,21,25).
What are the key properties of 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 388.49 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 146415096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).