1-[4-[2-(1,3-benzothiazol-5-yl)phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone

C24H25N5OS — CID 68762857

IUPAC1-[4-[2-(1,3-benzothiazol-5-yl)phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
SMILESCc1cc(C)n(CC(=O)N2CCN(c3ccccc3-c3ccc4scnc4c3)CC2)n1
InChIInChI=1S/C24H25N5OS/c1-17-13-18(2)29(26-17)15-24(30)28-11-9-27(10-12-28)22-6-4-3-5-20(22)19-7-8-23-21(14-19)25-16-31-23/h3-8,13-14,16H,9-12,15H2,1-2H3
InChIKeyXROYWCVUHWDTGP-UHFFFAOYSA-N
MW431.57 g/mol
LogP4.13
Rot. Bonds4

About 1-[4-[2-(1,3-benzothiazol-5-yl)phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone

1-[4-[2-(1,3-benzothiazol-5-yl)phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone (PubChem CID 68762857) has the molecular formula C24H25N5OS and a molecular weight of 431.57 g/mol. Its IUPAC name is 1-[4-[2-(1,3-benzothiazol-5-yl)phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-[2-(1,3-benzothiazol-5-yl)phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
PubChem CID68762857
Molecular FormulaC24H25N5OS
Molecular Weight431.57 g/mol
Exact Mass431.18
IUPAC Name1-[4-[2-(1,3-benzothiazol-5-yl)phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
SMILESCc1cc(C)n(CC(=O)N2CCN(c3ccccc3-c3ccc4scnc4c3)CC2)n1
InChIInChI=1S/C24H25N5OS/c1-17-13-18(2)29(26-17)15-24(30)28-11-9-27(10-12-28)22-6-4-3-5-20(22)19-7-8-23-21(14-19)25-16-31-23/h3-8,13-14,16H,9-12,15H2,1-2H3
InChIKeyXROYWCVUHWDTGP-UHFFFAOYSA-N
XLogP4.13
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-(4-ethoxyphenyl)phenyl]piperazin-1-yl]ethanone
CID 59564501
N-[4-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]phenyl]acetamide
CID 59564405
1-[4-[2-[4-(dimethylaminosulfanyl)phenyl]phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 91567556
5-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]-1H-pyridin-2-one
CID 70833974
2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-(2-ethoxypyrimidin-5-yl)phenyl]piperazin-1-yl]ethanone
CID 59564527
2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-(5-phenylthiophen-2-yl)phenyl]piperazin-1-yl]ethanone
CID 59564554
3-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]-N-methylbenzamide
CID 59564347
2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-[2-[methyl(methylidene)-λ4-sulfanyl]pyrimidin-5-yl]phenyl]piperazin-1-yl]ethanone
CID 91199354
carbamoyl 4-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]pyridine-2-carboxylate
CID 90743146
N-[5-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]pyrimidin-2-yl]propanamide
CID 90309892
1-[4-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 59564464
1-[4-[2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 59564376

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1,3-benzothiazol-5-yl)phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone?
The IUPAC name of 1-[4-[2-(1,3-benzothiazol-5-yl)phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone (CID 68762857) is 1-[4-[2-(1,3-benzothiazol-5-yl)phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[4-[2-(1,3-benzothiazol-5-yl)phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-[4-[2-(1,3-benzothiazol-5-yl)phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone is Cc1cc(C)n(CC(=O)N2CCN(c3ccccc3-c3ccc4scnc4c3)CC2)n1.
What is the InChIKey of 1-[4-[2-(1,3-benzothiazol-5-yl)phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone?
The InChIKey is XROYWCVUHWDTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5OS/c1-17-13-18(2)29(26-17)15-24(30)28-11-9-27(10-12-28)22-6-4-3-5-20(22)19-7-8-23-21(14-19)25-16-31-23/h3-8,13-14,16H,9-12,15H2,1-2H3.
What are the key properties of 1-[4-[2-(1,3-benzothiazol-5-yl)phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone?
1-[4-[2-(1,3-benzothiazol-5-yl)phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone has a molecular weight of 431.57 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(1,3-benzothiazol-5-yl)phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone is sourced from PubChem (CID 68762857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).