6-[7-(4-methoxypiperidin-1-yl)-2-phenylpyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one

C25H23N5O2S — CID 122656098

IUPAC6-[7-(4-methoxypiperidin-1-yl)-2-phenylpyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one
SMILESCOC1CCN(c2nccc3c(-c4ccc5[nH]c(=O)sc5c4)c(-c4ccccc4)nn23)CC1
InChIInChI=1S/C25H23N5O2S/c1-32-18-10-13-29(14-11-18)24-26-12-9-20-22(17-7-8-19-21(15-17)33-25(31)27-19)23(28-30(20)24)16-5-3-2-4-6-16/h2-9,12,15,18H,10-11,13-14H2,1H3,(H,27,31)
InChIKeyZBGMLBNMKHGQCO-UHFFFAOYSA-N
MW457.56 g/mol
LogP4.58
Rot. Bonds4

About 6-[7-(4-methoxypiperidin-1-yl)-2-phenylpyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one

6-[7-(4-methoxypiperidin-1-yl)-2-phenylpyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one (PubChem CID 122656098) has the molecular formula C25H23N5O2S and a molecular weight of 457.56 g/mol. Its IUPAC name is 6-[7-(4-methoxypiperidin-1-yl)-2-phenylpyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[7-(4-methoxypiperidin-1-yl)-2-phenylpyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one
PubChem CID122656098
Molecular FormulaC25H23N5O2S
Molecular Weight457.56 g/mol
Exact Mass457.16
IUPAC Name6-[7-(4-methoxypiperidin-1-yl)-2-phenylpyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one
SMILESCOC1CCN(c2nccc3c(-c4ccc5[nH]c(=O)sc5c4)c(-c4ccccc4)nn23)CC1
InChIInChI=1S/C25H23N5O2S/c1-32-18-10-13-29(14-11-18)24-26-12-9-20-22(17-7-8-19-21(15-17)33-25(31)27-19)23(28-30(20)24)16-5-3-2-4-6-16/h2-9,12,15,18H,10-11,13-14H2,1H3,(H,27,31)
InChIKeyZBGMLBNMKHGQCO-UHFFFAOYSA-N
XLogP4.58
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[7-(4-methoxypiperidin-1-yl)-2-phenylpyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one with MolForge

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Related Compounds

6-[(1S)-1-[1-[5-(3-hydroxy-3-methylbutyl)-2-pyridinyl]pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one
CID 118536491
6-[(S)-1-[1-[5-(2-hydroxyethyl)-2-pyridyl]pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one
CID 118536551
6-[1-(1-pyridin-2-ylpyrazol-3-yl)ethyl]-3H-1,3-benzothiazol-2-one
CID 127052040
6-[(1R)-1-(1-pyridin-2-ylpyrazol-3-yl)ethyl]-3H-1,3-benzothiazol-2-one
CID 127048574
6-[(1S)-1-(1-pyridin-2-ylpyrazol-3-yl)ethyl]-3H-1,3-benzothiazol-2-one
CID 127048930
6-[(1S)-1-[1-(5-fluoro-2-pyridinyl)pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one
CID 127050488
US10513523, Example 232
CID 122655856
US10513523, Example 229
CID 122655885
US10513523, Example 231
CID 122655889
US10513523, Example 230
CID 122655931
US10513523, Example 224
CID 122655954
US10513523, Example 242
CID 122656178

Frequently Asked Questions

What is the IUPAC name of 6-[7-(4-methoxypiperidin-1-yl)-2-phenylpyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-[7-(4-methoxypiperidin-1-yl)-2-phenylpyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one (CID 122656098) is 6-[7-(4-methoxypiperidin-1-yl)-2-phenylpyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[7-(4-methoxypiperidin-1-yl)-2-phenylpyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[7-(4-methoxypiperidin-1-yl)-2-phenylpyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one is COC1CCN(c2nccc3c(-c4ccc5[nH]c(=O)sc5c4)c(-c4ccccc4)nn23)CC1.
What is the InChIKey of 6-[7-(4-methoxypiperidin-1-yl)-2-phenylpyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one?
The InChIKey is ZBGMLBNMKHGQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2S/c1-32-18-10-13-29(14-11-18)24-26-12-9-20-22(17-7-8-19-21(15-17)33-25(31)27-19)23(28-30(20)24)16-5-3-2-4-6-16/h2-9,12,15,18H,10-11,13-14H2,1H3,(H,27,31).
What are the key properties of 6-[7-(4-methoxypiperidin-1-yl)-2-phenylpyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one?
6-[7-(4-methoxypiperidin-1-yl)-2-phenylpyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one has a molecular weight of 457.56 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-(4-methoxypiperidin-1-yl)-2-phenylpyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 122656098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).