2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C23H25N3OS — CID 9388934

IUPAC2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CN1CCC[C@H](c2nc3ccccc3s2)C1)N1CCc2ccccc2C1
InChIInChI=1S/C23H25N3OS/c27-22(26-13-11-17-6-1-2-7-18(17)15-26)16-25-12-5-8-19(14-25)23-24-20-9-3-4-10-21(20)28-23/h1-4,6-7,9-10,19H,5,8,11-16H2/t19-/m0/s1
InChIKeyAUQOFSPVALUNGJ-IBGZPJMESA-N
MW391.54 g/mol
LogP4.06
Rot. Bonds3

About 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 9388934) has the molecular formula C23H25N3OS and a molecular weight of 391.54 g/mol. Its IUPAC name is 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID9388934
Molecular FormulaC23H25N3OS
Molecular Weight391.54 g/mol
Exact Mass391.17
IUPAC Name2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CN1CCC[C@H](c2nc3ccccc3s2)C1)N1CCc2ccccc2C1
InChIInChI=1S/C23H25N3OS/c27-22(26-13-11-17-6-1-2-7-18(17)15-26)16-25-12-5-8-19(14-25)23-24-20-9-3-4-10-21(20)28-23/h1-4,6-7,9-10,19H,5,8,11-16H2/t19-/m0/s1
InChIKeyAUQOFSPVALUNGJ-IBGZPJMESA-N
XLogP4.06
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 8651828
ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]piperazine-1-carboxylate
CID 9389528
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 8653046
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione
CID 9235219
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-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylpiperidin-1-yl)ethanone
CID 109000068
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 9233059
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-benzylacetamide
CID 9388960
ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 8544872
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 8616526
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 9388719

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 9388934) is 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is O=C(CN1CCC[C@H](c2nc3ccccc3s2)C1)N1CCc2ccccc2C1.
What is the InChIKey of 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is AUQOFSPVALUNGJ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25N3OS/c27-22(26-13-11-17-6-1-2-7-18(17)15-26)16-25-12-5-8-19(14-25)23-24-20-9-3-4-10-21(20)28-23/h1-4,6-7,9-10,19H,5,8,11-16H2/t19-/m0/s1.
What are the key properties of 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 391.54 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 9388934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).