2-(3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl)-1-piperidin-1-ylethanone

C17H22N3O2S+ — CID 3130529

IUPAC2-(3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl)-1-piperidin-1-ylethanone
SMILESO=C(Cn1c2[n+](c3ccccc31)CC(O)CS2)N1CCCCC1
InChIInChI=1S/C17H22N3O2S/c21-13-10-19-14-6-2-3-7-15(14)20(17(19)23-12-13)11-16(22)18-8-4-1-5-9-18/h2-3,6-7,13,21H,1,4-5,8-12H2/q+1
InChIKeyRJHXVKURYGUYOO-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.41
Rot. Bonds2

About 2-(3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl)-1-piperidin-1-ylethanone

2-(3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl)-1-piperidin-1-ylethanone (PubChem CID 3130529) has the molecular formula C17H22N3O2S+ and a molecular weight of 332.45 g/mol. Its IUPAC name is 2-(3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl)-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-(3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl)-1-piperidin-1-ylethanone
PubChem CID3130529
Molecular FormulaC17H22N3O2S+
Molecular Weight332.45 g/mol
Exact Mass332.14
IUPAC Name2-(3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl)-1-piperidin-1-ylethanone
SMILESO=C(Cn1c2[n+](c3ccccc31)CC(O)CS2)N1CCCCC1
InChIInChI=1S/C17H22N3O2S/c21-13-10-19-14-6-2-3-7-15(14)20(17(19)23-12-13)11-16(22)18-8-4-1-5-9-18/h2-3,6-7,13,21H,1,4-5,8-12H2/q+1
InChIKeyRJHXVKURYGUYOO-UHFFFAOYSA-N
XLogP1.41
TPSA49.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(azepan-1-yl)-2-[(3R)-3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl]ethanone
CID 7410424
3-[2-(azepan-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one
CID 807438
1-(azepan-1-yl)-2-(2-cyclohexylbenzimidazol-1-yl)ethanone
CID 16996658
2-(2-cyclohexylbenzimidazol-1-yl)-1-piperidin-1-ylethanone
CID 16996660
2-carbazol-9-yl-1-pyrrolidin-1-ylethanone
CID 67925935
2-[2-(methylamino)benzimidazol-1-yl]-1-piperidin-1-ylethanone
CID 82359384
4-[2-(azepan-1-yl)-2-oxoethyl]-1H-quinoxaline-2,3-dione
CID 113195604
2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]-1-piperidin-1-ylethanone
CID 51142185
10-benzyl-3-bromo-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-5-ium
CID 4577823
2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-piperidin-1-ylethanone
CID 3224716
2-[2-[(2S)-1-acetylpyrrolidin-2-yl]benzimidazol-1-yl]-1-piperidin-1-ylethanone
CID 26864495
1-piperidin-1-yl-2-(2-thiophen-2-ylbenzimidazol-1-yl)ethanone
CID 17000352

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl)-1-piperidin-1-ylethanone?
The IUPAC name of 2-(3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl)-1-piperidin-1-ylethanone (CID 3130529) is 2-(3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl)-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-(3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl)-1-piperidin-1-ylethanone?
The canonical SMILES for 2-(3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl)-1-piperidin-1-ylethanone is O=C(Cn1c2[n+](c3ccccc31)CC(O)CS2)N1CCCCC1.
What is the InChIKey of 2-(3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl)-1-piperidin-1-ylethanone?
The InChIKey is RJHXVKURYGUYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N3O2S/c21-13-10-19-14-6-2-3-7-15(14)20(17(19)23-12-13)11-16(22)18-8-4-1-5-9-18/h2-3,6-7,13,21H,1,4-5,8-12H2/q+1.
What are the key properties of 2-(3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl)-1-piperidin-1-ylethanone?
2-(3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl)-1-piperidin-1-ylethanone has a molecular weight of 332.45 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl)-1-piperidin-1-ylethanone is sourced from PubChem (CID 3130529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).