2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-piperidin-1-ylethanone

C19H26N3OS+ — CID 9135312

IUPAC2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-piperidin-1-ylethanone
SMILESO=C(C[NH+]1CCCC[C@H]1c1nc2ccccc2s1)N1CCCCC1
InChIInChI=1S/C19H25N3OS/c23-18(21-11-5-1-6-12-21)14-22-13-7-4-9-16(22)19-20-15-8-2-3-10-17(15)24-19/h2-3,8,10,16H,1,4-7,9,11-14H2/p+1/t16-/m0/s1
InChIKeyVJCGOAYBYPZGSO-INIZCTEOSA-O
MW344.50 g/mol
LogP2.42
Rot. Bonds3

About 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-piperidin-1-ylethanone

2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-piperidin-1-ylethanone (PubChem CID 9135312) has the molecular formula C19H26N3OS+ and a molecular weight of 344.50 g/mol. Its IUPAC name is 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-piperidin-1-ylethanone
PubChem CID9135312
Molecular FormulaC19H26N3OS+
Molecular Weight344.50 g/mol
Exact Mass344.18
IUPAC Name2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-piperidin-1-ylethanone
SMILESO=C(C[NH+]1CCCC[C@H]1c1nc2ccccc2s1)N1CCCCC1
InChIInChI=1S/C19H25N3OS/c23-18(21-11-5-1-6-12-21)14-22-13-7-4-9-16(22)19-20-15-8-2-3-10-17(15)24-19/h2-3,8,10,16H,1,4-7,9,11-14H2/p+1/t16-/m0/s1
InChIKeyVJCGOAYBYPZGSO-INIZCTEOSA-O
XLogP2.42
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-piperidin-1-ylethanone with MolForge

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Related Compounds

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
1-(azepan-1-yl)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethanone
CID 7435572
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-phenylacetamide
CID 9134917
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-chlorophenyl)acetamide
CID 9135029
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-piperidin-1-ylethanone
CID 9135313
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-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(4-chlorophenyl)acetamide
CID 9135203
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 9135130
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
1-(azepan-1-yl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 8893521

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-piperidin-1-ylethanone (CID 9135312) is 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-piperidin-1-ylethanone is O=C(C[NH+]1CCCC[C@H]1c1nc2ccccc2s1)N1CCCCC1.
What is the InChIKey of 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-piperidin-1-ylethanone?
The InChIKey is VJCGOAYBYPZGSO-INIZCTEOSA-O. The full InChI is InChI=1S/C19H25N3OS/c23-18(21-11-5-1-6-12-21)14-22-13-7-4-9-16(22)19-20-15-8-2-3-10-17(15)24-19/h2-3,8,10,16H,1,4-7,9,11-14H2/p+1/t16-/m0/s1.
What are the key properties of 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-piperidin-1-ylethanone?
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-piperidin-1-ylethanone has a molecular weight of 344.50 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 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-piperidin-1-ylethanone is sourced from PubChem (CID 9135312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).