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

C18H24N3O2S+ — CID 7410424

IUPAC1-(azepan-1-yl)-2-[(3R)-3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl]ethanone
SMILESO=C(Cn1c2[n+](c3ccccc31)C[C@@H](O)CS2)N1CCCCCC1
InChIInChI=1S/C18H24N3O2S/c22-14-11-20-15-7-3-4-8-16(15)21(18(20)24-13-14)12-17(23)19-9-5-1-2-6-10-19/h3-4,7-8,14,22H,1-2,5-6,9-13H2/q+1/t14-/m1/s1
InChIKeyYWMGHIHSRYGMCO-CQSZACIVSA-N
MW346.48 g/mol
LogP1.80
Rot. Bonds2

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

1-(azepan-1-yl)-2-[(3R)-3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl]ethanone (PubChem CID 7410424) has the molecular formula C18H24N3O2S+ and a molecular weight of 346.48 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[(3R)-3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[(3R)-3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl]ethanone
PubChem CID7410424
Molecular FormulaC18H24N3O2S+
Molecular Weight346.48 g/mol
Exact Mass346.16
IUPAC Name1-(azepan-1-yl)-2-[(3R)-3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl]ethanone
SMILESO=C(Cn1c2[n+](c3ccccc31)C[C@@H](O)CS2)N1CCCCCC1
InChIInChI=1S/C18H24N3O2S/c22-14-11-20-15-7-3-4-8-16(15)21(18(20)24-13-14)12-17(23)19-9-5-1-2-6-10-19/h3-4,7-8,14,22H,1-2,5-6,9-13H2/q+1/t14-/m1/s1
InChIKeyYWMGHIHSRYGMCO-CQSZACIVSA-N
XLogP1.80
TPSA49.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 51.80
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

2-(3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl)-1-piperidin-1-ylethanone
CID 3130529
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 1-(azepan-1-yl)-2-[(3R)-3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl]ethanone?
The IUPAC name of 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) is 1-(azepan-1-yl)-2-[(3R)-3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[(3R)-3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[(3R)-3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl]ethanone is O=C(Cn1c2[n+](c3ccccc31)C[C@@H](O)CS2)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[(3R)-3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl]ethanone?
The InChIKey is YWMGHIHSRYGMCO-CQSZACIVSA-N. The full InChI is InChI=1S/C18H24N3O2S/c22-14-11-20-15-7-3-4-8-16(15)21(18(20)24-13-14)12-17(23)19-9-5-1-2-6-10-19/h3-4,7-8,14,22H,1-2,5-6,9-13H2/q+1/t14-/m1/s1.
What are the key properties of 1-(azepan-1-yl)-2-[(3R)-3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl]ethanone?
1-(azepan-1-yl)-2-[(3R)-3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl]ethanone has a molecular weight of 346.48 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[(3R)-3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl]ethanone is sourced from PubChem (CID 7410424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).