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

C18H23N3OS — CID 9135130

IUPAC2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCCC[C@H]1c1nc2ccccc2s1)N1CCCC1
InChIInChI=1S/C18H23N3OS/c22-17(20-10-5-6-11-20)13-21-12-4-3-8-15(21)18-19-14-7-1-2-9-16(14)23-18/h1-2,7,9,15H,3-6,8,10-13H2/t15-/m0/s1
InChIKeyKKXBJKLZAAISGM-HNNXBMFYSA-N
MW329.47 g/mol
LogP3.45
Rot. Bonds3

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

2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 9135130) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID9135130
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCCC[C@H]1c1nc2ccccc2s1)N1CCCC1
InChIInChI=1S/C18H23N3OS/c22-17(20-10-5-6-11-20)13-21-12-4-3-8-15(21)18-19-14-7-1-2-9-16(14)23-18/h1-2,7,9,15H,3-6,8,10-13H2/t15-/m0/s1
InChIKeyKKXBJKLZAAISGM-HNNXBMFYSA-N
XLogP3.45
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-piperidin-1-ylethanone
CID 9135313
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 78790074
1-(azepan-1-yl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 8893521
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 9135310
ethyl 4-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate
CID 16566238
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 9135747
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-methyl-N-phenylacetamide
CID 9134895
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-benzylacetamide
CID 9134923
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(methylcarbamoyl)acetamide
CID 9135558
3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982273
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-methylpropyl)acetamide
CID 9135401
N-(4-acetamidophenyl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide
CID 9135294

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone (CID 9135130) is 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone is O=C(CN1CCCC[C@H]1c1nc2ccccc2s1)N1CCCC1.
What is the InChIKey of 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is KKXBJKLZAAISGM-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23N3OS/c22-17(20-10-5-6-11-20)13-21-12-4-3-8-15(21)18-19-14-7-1-2-9-16(14)23-18/h1-2,7,9,15H,3-6,8,10-13H2/t15-/m0/s1.
What are the key properties of 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone?
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 329.47 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 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-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 9135130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).