3-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione

C22H29N4O2S+ — CID 9330364

IUPAC3-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCC1CCC2(CC1)NC(=O)N(C[NH+]1CCCC[C@@H]1c1nc3ccccc3s1)C2=O
InChIInChI=1S/C22H28N4O2S/c1-15-9-11-22(12-10-15)20(27)26(21(28)24-22)14-25-13-5-4-7-17(25)19-23-16-6-2-3-8-18(16)29-19/h2-3,6,8,15,17H,4-5,7,9-14H2,1H3,(H,24,28)/p+1/t15?,17-,22?/m1/s1
InChIKeyAQWSCVWFIQJANT-WIVVBHTDSA-O
MW413.57 g/mol
LogP2.86
Rot. Bonds3

About 3-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione

3-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 9330364) has the molecular formula C22H29N4O2S+ and a molecular weight of 413.57 g/mol. Its IUPAC name is 3-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID9330364
Molecular FormulaC22H29N4O2S+
Molecular Weight413.57 g/mol
Exact Mass413.20
IUPAC Name3-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCC1CCC2(CC1)NC(=O)N(C[NH+]1CCCC[C@@H]1c1nc3ccccc3s1)C2=O
InChIInChI=1S/C22H28N4O2S/c1-15-9-11-22(12-10-15)20(27)26(21(28)24-22)14-25-13-5-4-7-17(25)19-23-16-6-2-3-8-18(16)29-19/h2-3,6,8,15,17H,4-5,7,9-14H2,1H3,(H,24,28)/p+1/t15?,17-,22?/m1/s1
InChIKeyAQWSCVWFIQJANT-WIVVBHTDSA-O
XLogP2.86
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 52.86
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

1-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-3-methylimidazolidine-2,4,5-trione
CID 9330710
1-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]indole-2,3-dione
CID 9330255
(3aR,7aS)-2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11939633
N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 46566048
3-[[(2R)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9460325
3-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]propane-1-sulfonate
CID 9135721
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-piperidin-1-ylethanone
CID 9135312
2-[(2S)-1-(1,3-thiazol-4-ylmethyl)piperidin-1-ium-2-yl]-1,3-benzothiazole
CID 9360695
3-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 9244912
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 9135666
3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9285479
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-phenylacetamide
CID 9134917

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione (CID 9330364) is 3-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione is CC1CCC2(CC1)NC(=O)N(C[NH+]1CCCC[C@@H]1c1nc3ccccc3s1)C2=O.
What is the InChIKey of 3-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is AQWSCVWFIQJANT-WIVVBHTDSA-O. The full InChI is InChI=1S/C22H28N4O2S/c1-15-9-11-22(12-10-15)20(27)26(21(28)24-22)14-25-13-5-4-7-17(25)19-23-16-6-2-3-8-18(16)29-19/h2-3,6,8,15,17H,4-5,7,9-14H2,1H3,(H,24,28)/p+1/t15?,17-,22?/m1/s1.
What are the key properties of 3-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
3-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 413.57 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 9330364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).