[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-methylazanium

C19H25N4O2S+ — CID 9284657

IUPAC[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-methylazanium
SMILESC[C@H](c1nc2ccccc2s1)[NH+](C)CN1C(=O)NC2(CCCCC2)C1=O
InChIInChI=1S/C19H24N4O2S/c1-13(16-20-14-8-4-5-9-15(14)26-16)22(2)12-23-17(24)19(21-18(23)25)10-6-3-7-11-19/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3,(H,21,25)/p+1/t13-/m1/s1
InChIKeyFQJKQRCUBPXMMW-CYBMUJFWSA-O
MW373.50 g/mol
LogP2.08
Rot. Bonds4

About [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-methylazanium

[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-methylazanium (PubChem CID 9284657) has the molecular formula C19H25N4O2S+ and a molecular weight of 373.50 g/mol. Its IUPAC name is [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-methylazanium.

Molecular Properties

Compound Name[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-methylazanium
PubChem CID9284657
Molecular FormulaC19H25N4O2S+
Molecular Weight373.50 g/mol
Exact Mass373.17
IUPAC Name[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-methylazanium
SMILESC[C@H](c1nc2ccccc2s1)[NH+](C)CN1C(=O)NC2(CCCCC2)C1=O
InChIInChI=1S/C19H24N4O2S/c1-13(16-20-14-8-4-5-9-15(14)26-16)22(2)12-23-17(24)19(21-18(23)25)10-6-3-7-11-19/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3,(H,21,25)/p+1/t13-/m1/s1
InChIKeyFQJKQRCUBPXMMW-CYBMUJFWSA-O
XLogP2.08
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzothiazol-2-ylmethyl)-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 2701734
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]azanium
CID 9284737
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]azanium
CID 9284735
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-methylpropanamide
CID 17459022
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(5-ethyl-2,3-dioxoindol-1-yl)methyl]-methylazanium
CID 9284835
2-[[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]methyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 24505346
3-(1,3-benzothiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 70757949
1,3-benzothiazol-2-ylmethyl-methyl-[[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]azanium
CID 9282278
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135722476
[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylazanium
CID 8804996
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(4-cyanophenyl)methyl]-methylazanium
CID 9047220
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]azanium
CID 8805214

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-methylazanium?
The IUPAC name of [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-methylazanium (CID 9284657) is [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-methylazanium.
What is the SMILES notation for [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-methylazanium?
The canonical SMILES for [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-methylazanium is C[C@H](c1nc2ccccc2s1)[NH+](C)CN1C(=O)NC2(CCCCC2)C1=O.
What is the InChIKey of [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-methylazanium?
The InChIKey is FQJKQRCUBPXMMW-CYBMUJFWSA-O. The full InChI is InChI=1S/C19H24N4O2S/c1-13(16-20-14-8-4-5-9-15(14)26-16)22(2)12-23-17(24)19(21-18(23)25)10-6-3-7-11-19/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3,(H,21,25)/p+1/t13-/m1/s1.
What are the key properties of [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-methylazanium?
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-methylazanium has a molecular weight of 373.50 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-methylazanium is sourced from PubChem (CID 9284657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).