3-(1,3-benzothiazol-2-ylmethyl)-1,3-diazaspiro[4.6]undecane-2,4-dione

C17H19N3O2S — CID 2701734

IUPAC3-(1,3-benzothiazol-2-ylmethyl)-1,3-diazaspiro[4.6]undecane-2,4-dione
SMILESO=C1NC2(CCCCCC2)C(=O)N1Cc1nc2ccccc2s1
InChIInChI=1S/C17H19N3O2S/c21-15-17(9-5-1-2-6-10-17)19-16(22)20(15)11-14-18-12-7-3-4-8-13(12)23-14/h3-4,7-8H,1-2,5-6,9-11H2,(H,19,22)
InChIKeyLIKSFGOEMQRQTR-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.44
Rot. Bonds2

About 3-(1,3-benzothiazol-2-ylmethyl)-1,3-diazaspiro[4.6]undecane-2,4-dione

3-(1,3-benzothiazol-2-ylmethyl)-1,3-diazaspiro[4.6]undecane-2,4-dione (PubChem CID 2701734) has the molecular formula C17H19N3O2S and a molecular weight of 329.42 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylmethyl)-1,3-diazaspiro[4.6]undecane-2,4-dione.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylmethyl)-1,3-diazaspiro[4.6]undecane-2,4-dione
PubChem CID2701734
Molecular FormulaC17H19N3O2S
Molecular Weight329.42 g/mol
Exact Mass329.12
IUPAC Name3-(1,3-benzothiazol-2-ylmethyl)-1,3-diazaspiro[4.6]undecane-2,4-dione
SMILESO=C1NC2(CCCCCC2)C(=O)N1Cc1nc2ccccc2s1
InChIInChI=1S/C17H19N3O2S/c21-15-17(9-5-1-2-6-10-17)19-16(22)20(15)11-14-18-12-7-3-4-8-13(12)23-14/h3-4,7-8H,1-2,5-6,9-11H2,(H,19,22)
InChIKeyLIKSFGOEMQRQTR-UHFFFAOYSA-N
XLogP3.44
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(1,3-benzothiazol-2-ylmethyl)-1,3-diazaspiro[4.6]undecane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,3-benzothiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 70757949
(5S)-3-(1,3-benzothiazol-2-ylmethyl)-5-ethyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 8586905
(5S)-3-(1,3-benzothiazol-2-ylmethyl)-5-benzyl-5-phenylimidazolidine-2,4-dione
CID 7300064
(5R)-3-(1,3-benzothiazol-2-ylmethyl)-5-(2-bromophenyl)-5-methylimidazolidine-2,4-dione
CID 2702495
3-(1,3-benzothiazol-2-yl)-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]propanamide
CID 41491133
3-(1,3-benzothiazol-2-ylmethyl)-5-(4-methoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 42898025
(5R)-3-(1,3-benzothiazol-2-ylmethyl)-5-methyl-5-naphthalen-2-ylimidazolidine-2,4-dione
CID 9439740
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-methylazanium
CID 9284657
(5S)-3-(1,3-benzothiazol-2-ylmethyl)-5-methyl-5-(4-propan-2-ylphenyl)imidazolidine-2,4-dione
CID 7595902
(5R)-3-(1,3-benzothiazol-2-ylmethyl)-5-ethyl-5-(4-methoxyphenyl)imidazolidine-2,4-dione
CID 7802364
3-(1,3-benzothiazol-2-ylmethyl)-1,3-diazinane-2,4-dione
CID 72926617
3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 80609773

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylmethyl)-1,3-diazaspiro[4.6]undecane-2,4-dione?
The IUPAC name of 3-(1,3-benzothiazol-2-ylmethyl)-1,3-diazaspiro[4.6]undecane-2,4-dione (CID 2701734) is 3-(1,3-benzothiazol-2-ylmethyl)-1,3-diazaspiro[4.6]undecane-2,4-dione.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylmethyl)-1,3-diazaspiro[4.6]undecane-2,4-dione?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylmethyl)-1,3-diazaspiro[4.6]undecane-2,4-dione is O=C1NC2(CCCCCC2)C(=O)N1Cc1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylmethyl)-1,3-diazaspiro[4.6]undecane-2,4-dione?
The InChIKey is LIKSFGOEMQRQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c21-15-17(9-5-1-2-6-10-17)19-16(22)20(15)11-14-18-12-7-3-4-8-13(12)23-14/h3-4,7-8H,1-2,5-6,9-11H2,(H,19,22).
What are the key properties of 3-(1,3-benzothiazol-2-ylmethyl)-1,3-diazaspiro[4.6]undecane-2,4-dione?
3-(1,3-benzothiazol-2-ylmethyl)-1,3-diazaspiro[4.6]undecane-2,4-dione has a molecular weight of 329.42 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylmethyl)-1,3-diazaspiro[4.6]undecane-2,4-dione is sourced from PubChem (CID 2701734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).