1-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-3-methylimidazolidine-2,4,5-trione

C17H19N4O3S+ — CID 9330710

IUPAC1-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-3-methylimidazolidine-2,4,5-trione
SMILESCN1C(=O)C(=O)N(C[NH+]2CCCC[C@@H]2c2nc3ccccc3s2)C1=O
InChIInChI=1S/C17H18N4O3S/c1-19-15(22)16(23)21(17(19)24)10-20-9-5-4-7-12(20)14-18-11-6-2-3-8-13(11)25-14/h2-3,6,8,12H,4-5,7,9-10H2,1H3/p+1/t12-/m1/s1
InChIKeyONMBEOPXWGZUQF-GFCCVEGCSA-O
MW359.43 g/mol
LogP0.78
Rot. Bonds3

About 1-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-3-methylimidazolidine-2,4,5-trione

1-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-3-methylimidazolidine-2,4,5-trione (PubChem CID 9330710) has the molecular formula C17H19N4O3S+ and a molecular weight of 359.43 g/mol. Its IUPAC name is 1-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-3-methylimidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-3-methylimidazolidine-2,4,5-trione
PubChem CID9330710
Molecular FormulaC17H19N4O3S+
Molecular Weight359.43 g/mol
Exact Mass359.12
IUPAC Name1-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-3-methylimidazolidine-2,4,5-trione
SMILESCN1C(=O)C(=O)N(C[NH+]2CCCC[C@@H]2c2nc3ccccc3s2)C1=O
InChIInChI=1S/C17H18N4O3S/c1-19-15(22)16(23)21(17(19)24)10-20-9-5-4-7-12(20)14-18-11-6-2-3-8-13(11)25-14/h2-3,6,8,12H,4-5,7,9-10H2,1H3/p+1/t12-/m1/s1
InChIKeyONMBEOPXWGZUQF-GFCCVEGCSA-O
XLogP0.78
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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]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
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
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-piperidin-1-ylethanone
CID 9135312
3-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]propane-1-sulfonate
CID 9135721
2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 9244317
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-phenylacetamide
CID 9134917
2-[(2S)-1-[(4-nitrophenyl)methyl]piperidin-1-ium-2-yl]-1,3-benzothiazole
CID 9134855
2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]-N-propan-2-ylacetamide
CID 9136034
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-methylpropyl)acetamide
CID 9135403
2-[(2S)-1-(1,3-thiazol-4-ylmethyl)piperidin-1-ium-2-yl]-1,3-benzothiazole
CID 9360695
4-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzonitrile
CID 9134848

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-3-methylimidazolidine-2,4,5-trione?
The IUPAC name of 1-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-3-methylimidazolidine-2,4,5-trione (CID 9330710) is 1-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-3-methylimidazolidine-2,4,5-trione.
What is the SMILES notation for 1-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-3-methylimidazolidine-2,4,5-trione?
The canonical SMILES for 1-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-3-methylimidazolidine-2,4,5-trione is CN1C(=O)C(=O)N(C[NH+]2CCCC[C@@H]2c2nc3ccccc3s2)C1=O.
What is the InChIKey of 1-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-3-methylimidazolidine-2,4,5-trione?
The InChIKey is ONMBEOPXWGZUQF-GFCCVEGCSA-O. The full InChI is InChI=1S/C17H18N4O3S/c1-19-15(22)16(23)21(17(19)24)10-20-9-5-4-7-12(20)14-18-11-6-2-3-8-13(11)25-14/h2-3,6,8,12H,4-5,7,9-10H2,1H3/p+1/t12-/m1/s1.
What are the key properties of 1-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-3-methylimidazolidine-2,4,5-trione?
1-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-3-methylimidazolidine-2,4,5-trione has a molecular weight of 359.43 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-3-methylimidazolidine-2,4,5-trione is sourced from PubChem (CID 9330710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).