3-(1,3-benzothiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C15H16N4O2S — CID 70757949

IUPAC3-(1,3-benzothiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC2(CCNCC2)C(=O)N1Cc1nc2ccccc2s1
InChIInChI=1S/C15H16N4O2S/c20-13-15(5-7-16-8-6-15)18-14(21)19(13)9-12-17-10-3-1-2-4-11(10)22-12/h1-4,16H,5-9H2,(H,18,21)
InChIKeyWSYQFQJVBKZOJS-UHFFFAOYSA-N
MW316.39 g/mol
LogP1.47
Rot. Bonds2

About 3-(1,3-benzothiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

3-(1,3-benzothiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 70757949) has the molecular formula C15H16N4O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID70757949
Molecular FormulaC15H16N4O2S
Molecular Weight316.39 g/mol
Exact Mass316.10
IUPAC Name3-(1,3-benzothiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC2(CCNCC2)C(=O)N1Cc1nc2ccccc2s1
InChIInChI=1S/C15H16N4O2S/c20-13-15(5-7-16-8-6-15)18-14(21)19(13)9-12-17-10-3-1-2-4-11(10)22-12/h1-4,16H,5-9H2,(H,18,21)
InChIKeyWSYQFQJVBKZOJS-UHFFFAOYSA-N
XLogP1.47
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
3-(1,3-benzothiazol-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 72881914
(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
(5R)-3-(1,3-benzothiazol-2-ylmethyl)-5-methyl-5-naphthalen-2-ylimidazolidine-2,4-dione
CID 9439740
3-(1,3-benzothiazol-2-ylmethyl)-5-(4-methoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 42898025
3-(1,3-benzothiazol-2-ylmethyl)-1,3-diazinane-2,4-dione
CID 72926617
(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
4-(1,3-benzothiazol-2-ylmethyl)piperidin-4-ol
CID 79818430
3-(1,3-benzothiazol-2-yl)-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]propanamide
CID 41491133

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-(1,3-benzothiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 70757949) is 3-(1,3-benzothiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is O=C1NC2(CCNCC2)C(=O)N1Cc1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is WSYQFQJVBKZOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2S/c20-13-15(5-7-16-8-6-15)18-14(21)19(13)9-12-17-10-3-1-2-4-11(10)22-12/h1-4,16H,5-9H2,(H,18,21).
What are the key properties of 3-(1,3-benzothiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
3-(1,3-benzothiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 316.39 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 70757949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).