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

C23H27N5OS — CID 8653046

IUPAC2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(CN1CCC[C@H](c2nc3ccccc3s2)C1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C23H27N5OS/c29-22(28-14-12-27(13-15-28)21-9-3-4-10-24-21)17-26-11-5-6-18(16-26)23-25-19-7-1-2-8-20(19)30-23/h1-4,7-10,18H,5-6,11-17H2/t18-/m0/s1
InChIKeyZBWIXZCTIYQNEP-SFHVURJKSA-N
MW421.57 g/mol
LogP3.22
Rot. Bonds4

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

2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (PubChem CID 8653046) has the molecular formula C23H27N5OS and a molecular weight of 421.57 g/mol. Its IUPAC name is 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
PubChem CID8653046
Molecular FormulaC23H27N5OS
Molecular Weight421.57 g/mol
Exact Mass421.19
IUPAC Name2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(CN1CCC[C@H](c2nc3ccccc3s2)C1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C23H27N5OS/c29-22(28-14-12-27(13-15-28)21-9-3-4-10-24-21)17-26-11-5-6-18(16-26)23-25-19-7-1-2-8-20(19)30-23/h1-4,7-10,18H,5-6,11-17H2/t18-/m0/s1
InChIKeyZBWIXZCTIYQNEP-SFHVURJKSA-N
XLogP3.22
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 8616526
ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]piperazine-1-carboxylate
CID 9389528
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 31429971
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 9388934
ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 8544872
1,2-bis(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 2813993
ethyl (3R)-1-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 8560715
4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 9377928
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 9233059
1-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione
CID 9341876
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxyethanone
CID 40804818
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-benzylacetamide
CID 9388960

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (CID 8653046) is 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is O=C(CN1CCC[C@H](c2nc3ccccc3s2)C1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is ZBWIXZCTIYQNEP-SFHVURJKSA-N. The full InChI is InChI=1S/C23H27N5OS/c29-22(28-14-12-27(13-15-28)21-9-3-4-10-24-21)17-26-11-5-6-18(16-26)23-25-19-7-1-2-8-20(19)30-23/h1-4,7-10,18H,5-6,11-17H2/t18-/m0/s1.
What are the key properties of 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 421.57 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 8653046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).