2-[[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]methyl]-2-azaspiro[4.4]nonane-1,3-dione

C19H23N3O2S — CID 24505346

IUPAC2-[[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]methyl]-2-azaspiro[4.4]nonane-1,3-dione
SMILESCC(c1nc2ccccc2s1)N(C)CN1C(=O)CC2(CCCC2)C1=O
InChIInChI=1S/C19H23N3O2S/c1-13(17-20-14-7-3-4-8-15(14)25-17)21(2)12-22-16(23)11-19(18(22)24)9-5-6-10-19/h3-4,7-8,13H,5-6,9-12H2,1-2H3
InChIKeyRQQDGPVINLAZDO-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.57
Rot. Bonds4

About 2-[[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]methyl]-2-azaspiro[4.4]nonane-1,3-dione

2-[[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]methyl]-2-azaspiro[4.4]nonane-1,3-dione (PubChem CID 24505346) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 2-[[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]methyl]-2-azaspiro[4.4]nonane-1,3-dione.

Molecular Properties

Compound Name2-[[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]methyl]-2-azaspiro[4.4]nonane-1,3-dione
PubChem CID24505346
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name2-[[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]methyl]-2-azaspiro[4.4]nonane-1,3-dione
SMILESCC(c1nc2ccccc2s1)N(C)CN1C(=O)CC2(CCCC2)C1=O
InChIInChI=1S/C19H23N3O2S/c1-13(17-20-14-7-3-4-8-15(14)25-17)21(2)12-22-16(23)11-19(18(22)24)9-5-6-10-19/h3-4,7-8,13H,5-6,9-12H2,1-2H3
InChIKeyRQQDGPVINLAZDO-UHFFFAOYSA-N
XLogP3.57
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5R)-3-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 9284628
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-methylpropanamide
CID 17459022
3-[[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]methyl]-5-(2-methylpropyl)imidazolidine-2,4-dione
CID 24505334
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 8635589
3-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-1,2,3-benzotriazin-4-one
CID 9284720
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-methylazanium
CID 9284657
1-[[1-(1,3-benzothiazol-2-yl)ethylamino]methyl]-N,N-dimethylcyclopentan-1-amine
CID 78914354
6-[[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 17427349
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)-N-methylacetamide
CID 41184016
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-pentan-3-ylacetamide
CID 9047967
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-1-morpholin-4-ylethanone
CID 9047276
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(9-oxoacridin-10-yl)acetamide
CID 30135418

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]methyl]-2-azaspiro[4.4]nonane-1,3-dione?
The IUPAC name of 2-[[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]methyl]-2-azaspiro[4.4]nonane-1,3-dione (CID 24505346) is 2-[[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]methyl]-2-azaspiro[4.4]nonane-1,3-dione.
What is the SMILES notation for 2-[[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]methyl]-2-azaspiro[4.4]nonane-1,3-dione?
The canonical SMILES for 2-[[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]methyl]-2-azaspiro[4.4]nonane-1,3-dione is CC(c1nc2ccccc2s1)N(C)CN1C(=O)CC2(CCCC2)C1=O.
What is the InChIKey of 2-[[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]methyl]-2-azaspiro[4.4]nonane-1,3-dione?
The InChIKey is RQQDGPVINLAZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-13(17-20-14-7-3-4-8-15(14)25-17)21(2)12-22-16(23)11-19(18(22)24)9-5-6-10-19/h3-4,7-8,13H,5-6,9-12H2,1-2H3.
What are the key properties of 2-[[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]methyl]-2-azaspiro[4.4]nonane-1,3-dione?
2-[[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]methyl]-2-azaspiro[4.4]nonane-1,3-dione has a molecular weight of 357.48 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]methyl]-2-azaspiro[4.4]nonane-1,3-dione is sourced from PubChem (CID 24505346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).