2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone

C25H26N4O2S — CID 31483479

IUPAC2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C25H26N4O2S/c1-18(30)29-11-10-19-6-2-3-7-20(19)22(29)16-25(31)28-14-12-27(13-15-28)17-24-26-21-8-4-5-9-23(21)32-24/h2-11,22H,12-17H2,1H3/t22-/m0/s1
InChIKeyWYJSVQSGZPUGKX-QFIPXVFZSA-N
MW446.58 g/mol
LogP3.90
Rot. Bonds4

About 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone

2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 31483479) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
PubChem CID31483479
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC Name2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C25H26N4O2S/c1-18(30)29-11-10-19-6-2-3-7-20(19)22(29)16-25(31)28-14-12-27(13-15-28)17-24-26-21-8-4-5-9-23(21)32-24/h2-11,22H,12-17H2,1H3/t22-/m0/s1
InChIKeyWYJSVQSGZPUGKX-QFIPXVFZSA-N
XLogP3.90
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl] acetate
CID 9239432
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)ethanone
CID 26705665
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-phenylbutane-1,4-dione
CID 9239348
2-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 112764820
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 22109935
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 9237767
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-cyclopentylmethanone
CID 9238768
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119261136
1-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 9225905
3-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one
CID 9225895
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione
CID 9239011

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone (CID 31483479) is 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone is CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N1CCN(Cc2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is WYJSVQSGZPUGKX-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-18(30)29-11-10-19-6-2-3-7-20(19)22(29)16-25(31)28-14-12-27(13-15-28)17-24-26-21-8-4-5-9-23(21)32-24/h2-11,22H,12-17H2,1H3/t22-/m0/s1.
What are the key properties of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone?
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 446.58 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 31483479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).