2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone

C23H29N5OS+2 — CID 9135922

IUPAC2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone
SMILESO=C(C[NH+]1CCCC[C@H]1c1nc2ccccc2s1)N1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C23H27N5OS/c29-22(27-15-13-26(14-16-27)21-10-3-5-11-24-21)17-28-12-6-4-8-19(28)23-25-18-7-1-2-9-20(18)30-23/h1-3,5,7,9-11,19H,4,6,8,12-17H2/p+2/t19-/m0/s1
InChIKeyORIFXLHALGZJAL-IBGZPJMESA-P
MW423.59 g/mol
LogP1.57
Rot. Bonds4

About 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone

2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone (PubChem CID 9135922) has the molecular formula C23H29N5OS+2 and a molecular weight of 423.59 g/mol. Its IUPAC name is 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone
PubChem CID9135922
Molecular FormulaC23H29N5OS+2
Molecular Weight423.59 g/mol
Exact Mass423.21
IUPAC Name2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone
SMILESO=C(C[NH+]1CCCC[C@H]1c1nc2ccccc2s1)N1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C23H27N5OS/c29-22(27-15-13-26(14-16-27)21-10-3-5-11-24-21)17-28-12-6-4-8-19(28)23-25-18-7-1-2-9-20(18)30-23/h1-3,5,7,9-11,19H,4,6,8,12-17H2/p+2/t19-/m0/s1
InChIKeyORIFXLHALGZJAL-IBGZPJMESA-P
XLogP1.57
TPSA55.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.59
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-piperidin-1-ylethanone
CID 9135312
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-phenylacetamide
CID 9134917
methyl 4-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]butanoate
CID 9135960
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-methylpropyl)acetamide
CID 9135403
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-chlorophenyl)acetamide
CID 9135029
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(4-chlorophenyl)acetamide
CID 9135203
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 9135149
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 9135666
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-phenyl-N-prop-2-enylacetamide
CID 9135883
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 9135161
1-(azepan-1-yl)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethanone
CID 7435572

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone (CID 9135922) is 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone is O=C(C[NH+]1CCCC[C@H]1c1nc2ccccc2s1)N1CCN(c2cccc[nH+]2)CC1.
What is the InChIKey of 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone?
The InChIKey is ORIFXLHALGZJAL-IBGZPJMESA-P. The full InChI is InChI=1S/C23H27N5OS/c29-22(27-15-13-26(14-16-27)21-10-3-5-11-24-21)17-28-12-6-4-8-19(28)23-25-18-7-1-2-9-20(18)30-23/h1-3,5,7,9-11,19H,4,6,8,12-17H2/p+2/t19-/m0/s1.
What are the key properties of 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone?
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone has a molecular weight of 423.59 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 9135922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).