2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-pyrimidin-2-yloxypiperidin-1-yl)ethanone

C18H18N4O2S2 — CID 122257190

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-pyrimidin-2-yloxypiperidin-1-yl)ethanone
SMILESO=C(CSc1nc2ccccc2s1)N1CCCC(Oc2ncccn2)C1
InChIInChI=1S/C18H18N4O2S2/c23-16(12-25-18-21-14-6-1-2-7-15(14)26-18)22-10-3-5-13(11-22)24-17-19-8-4-9-20-17/h1-2,4,6-9,13H,3,5,10-12H2
InChIKeyXVYFOHWUYKFWNG-UHFFFAOYSA-N
MW386.50 g/mol
LogP3.25
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-pyrimidin-2-yloxypiperidin-1-yl)ethanone

2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-pyrimidin-2-yloxypiperidin-1-yl)ethanone (PubChem CID 122257190) has the molecular formula C18H18N4O2S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-pyrimidin-2-yloxypiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-pyrimidin-2-yloxypiperidin-1-yl)ethanone
PubChem CID122257190
Molecular FormulaC18H18N4O2S2
Molecular Weight386.50 g/mol
Exact Mass386.09
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-pyrimidin-2-yloxypiperidin-1-yl)ethanone
SMILESO=C(CSc1nc2ccccc2s1)N1CCCC(Oc2ncccn2)C1
InChIInChI=1S/C18H18N4O2S2/c23-16(12-25-18-21-14-6-1-2-7-15(14)26-18)22-10-3-5-13(11-22)24-17-19-8-4-9-20-17/h1-2,4,6-9,13H,3,5,10-12H2
InChIKeyXVYFOHWUYKFWNG-UHFFFAOYSA-N
XLogP3.25
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethanone
CID 122267354
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)ethanone;hydrochloride
CID 119594939
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(phenylmethoxymethyl)piperidin-1-yl]ethanone
CID 90505082
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
CID 121178672
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]ethanone
CID 124727939
1,3-benzothiazol-2-yl-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone
CID 122267539
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 3420218
2-chloro-1-(3-pyrimidin-2-yloxypiperidin-1-yl)ethanone
CID 122257244
1-benzothiophen-2-yl-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 122160949
2-indol-1-yl-1-(3-pyrimidin-2-yloxypiperidin-1-yl)ethanone
CID 122257179
2-cyclopropyl-1-(3-pyrimidin-2-yloxypiperidin-1-yl)ethanone
CID 122160222
2-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclopentyloxyacetamide
CID 83202439

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-pyrimidin-2-yloxypiperidin-1-yl)ethanone?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-pyrimidin-2-yloxypiperidin-1-yl)ethanone (CID 122257190) is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-pyrimidin-2-yloxypiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-pyrimidin-2-yloxypiperidin-1-yl)ethanone?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-pyrimidin-2-yloxypiperidin-1-yl)ethanone is O=C(CSc1nc2ccccc2s1)N1CCCC(Oc2ncccn2)C1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-pyrimidin-2-yloxypiperidin-1-yl)ethanone?
The InChIKey is XVYFOHWUYKFWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S2/c23-16(12-25-18-21-14-6-1-2-7-15(14)26-18)22-10-3-5-13(11-22)24-17-19-8-4-9-20-17/h1-2,4,6-9,13H,3,5,10-12H2.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-pyrimidin-2-yloxypiperidin-1-yl)ethanone?
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-pyrimidin-2-yloxypiperidin-1-yl)ethanone has a molecular weight of 386.50 g/mol, XLogP of 3.25, 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-(3-pyrimidin-2-yloxypiperidin-1-yl)ethanone is sourced from PubChem (CID 122257190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).