(2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one

C19H26N3OS+ — CID 9357194

IUPAC(2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESC[C@H](C(=O)N1CCCC1)[NH+]1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C19H25N3OS/c1-14(19(23)21-10-4-5-11-21)22-12-6-7-15(13-22)18-20-16-8-2-3-9-17(16)24-18/h2-3,8-9,14-15H,4-7,10-13H2,1H3/p+1/t14-,15+/m1/s1
InChIKeyDHMFMOYTRZUTLW-CABCVRRESA-O
MW344.50 g/mol
LogP2.07
Rot. Bonds3

About (2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one

(2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 9357194) has the molecular formula C19H26N3OS+ and a molecular weight of 344.50 g/mol. Its IUPAC name is (2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID9357194
Molecular FormulaC19H26N3OS+
Molecular Weight344.50 g/mol
Exact Mass344.18
IUPAC Name(2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESC[C@H](C(=O)N1CCCC1)[NH+]1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C19H25N3OS/c1-14(19(23)21-10-4-5-11-21)22-12-6-7-15(13-22)18-20-16-8-2-3-9-17(16)24-18/h2-3,8-9,14-15H,4-7,10-13H2,1H3/p+1/t14-,15+/m1/s1
InChIKeyDHMFMOYTRZUTLW-CABCVRRESA-O
XLogP2.07
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 ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 9388297
(2R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one
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(2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 9388166
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 8651455
(2S)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxypropan-1-one
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CID 41297296
2-[(2R)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 9232599
2-[(2S)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
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N-[1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]acetamide
CID 78775818
1-(azepan-1-yl)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethanone
CID 7435572
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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of (2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 9357194) is (2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for (2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for (2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one is C[C@H](C(=O)N1CCCC1)[NH+]1CCC[C@H](c2nc3ccccc3s2)C1.
What is the InChIKey of (2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is DHMFMOYTRZUTLW-CABCVRRESA-O. The full InChI is InChI=1S/C19H25N3OS/c1-14(19(23)21-10-4-5-11-21)22-12-6-7-15(13-22)18-20-16-8-2-3-9-17(16)24-18/h2-3,8-9,14-15H,4-7,10-13H2,1H3/p+1/t14-,15+/m1/s1.
What are the key properties of (2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
(2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 344.50 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 9357194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).