2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]ethanone

C21H21N5OS2 — CID 90571310

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1nc2ccccc2s1)N1CCN(Cc2cc3ccccn3n2)CC1
InChIInChI=1S/C21H21N5OS2/c27-20(15-28-21-22-18-6-1-2-7-19(18)29-21)25-11-9-24(10-12-25)14-16-13-17-5-3-4-8-26(17)23-16/h1-8,13H,9-12,14-15H2
InChIKeyUNVAXVUSUMTBJX-UHFFFAOYSA-N
MW423.57 g/mol
LogP3.38
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]ethanone

2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 90571310) has the molecular formula C21H21N5OS2 and a molecular weight of 423.57 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]ethanone
PubChem CID90571310
Molecular FormulaC21H21N5OS2
Molecular Weight423.57 g/mol
Exact Mass423.12
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1nc2ccccc2s1)N1CCN(Cc2cc3ccccn3n2)CC1
InChIInChI=1S/C21H21N5OS2/c27-20(15-28-21-22-18-6-1-2-7-19(18)29-21)25-11-9-24(10-12-25)14-16-13-17-5-3-4-8-26(17)23-16/h1-8,13H,9-12,14-15H2
InChIKeyUNVAXVUSUMTBJX-UHFFFAOYSA-N
XLogP3.38
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.57
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-N-(pyrazolo[1,5-a]pyridin-2-ylmethyl)acetamide
CID 90569421
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2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone
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[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]-quinolin-2-ylmethanone
CID 90571337
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2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 78797406
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CID 121060359
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CID 90603326
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[(1R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 138391544
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]ethanone (CID 90571310) is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]ethanone is O=C(CSc1nc2ccccc2s1)N1CCN(Cc2cc3ccccn3n2)CC1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is UNVAXVUSUMTBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS2/c27-20(15-28-21-22-18-6-1-2-7-19(18)29-21)25-11-9-24(10-12-25)14-16-13-17-5-3-4-8-26(17)23-16/h1-8,13H,9-12,14-15H2.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]ethanone?
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 423.57 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 90571310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).