2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone

C23H27N5OS+2 — CID 8711850

IUPAC2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
SMILESO=C(C[NH+]1CC[NH+](Cc2nc3ccccc3s2)CC1)N1CCC(c2ccccc2)=N1
InChIInChI=1S/C23H25N5OS/c29-23(28-11-10-19(25-28)18-6-2-1-3-7-18)17-27-14-12-26(13-15-27)16-22-24-20-8-4-5-9-21(20)30-22/h1-9H,10-17H2/p+2
InChIKeyDVFGGAJVRHULOG-UHFFFAOYSA-P
MW421.57 g/mol
LogP0.22
Rot. Bonds5

About 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone

2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone (PubChem CID 8711850) has the molecular formula C23H27N5OS+2 and a molecular weight of 421.57 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
PubChem CID8711850
Molecular FormulaC23H27N5OS+2
Molecular Weight421.57 g/mol
Exact Mass421.19
IUPAC Name2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
SMILESO=C(C[NH+]1CC[NH+](Cc2nc3ccccc3s2)CC1)N1CCC(c2ccccc2)=N1
InChIInChI=1S/C23H25N5OS/c29-23(28-11-10-19(25-28)18-6-2-1-3-7-18)17-27-14-12-26(13-15-27)16-22-24-20-8-4-5-9-21(20)30-22/h1-9H,10-17H2/p+2
InChIKeyDVFGGAJVRHULOG-UHFFFAOYSA-P
XLogP0.22
TPSA54.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 8554202
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(3-phenylpropyl)acetamide
CID 9390912
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 9135747
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 8711842
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 8693567
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
CID 41117320
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(2-fluorophenyl)sulfanylethanone
CID 9237945
3-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one
CID 9225894
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-4-thiophen-2-ylbutan-1-one
CID 9237891
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 8693634
(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 9267256
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(2-methylquinolin-4-yl)methanone
CID 9166164

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone (CID 8711850) is 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone is O=C(C[NH+]1CC[NH+](Cc2nc3ccccc3s2)CC1)N1CCC(c2ccccc2)=N1.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
The InChIKey is DVFGGAJVRHULOG-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H25N5OS/c29-23(28-11-10-19(25-28)18-6-2-1-3-7-18)17-27-14-12-26(13-15-27)16-22-24-20-8-4-5-9-21(20)30-22/h1-9H,10-17H2/p+2.
What are the key properties of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone has a molecular weight of 421.57 g/mol, XLogP of 0.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone is sourced from PubChem (CID 8711850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).