1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxyethanone

C21H17N5O2S — CID 86932152

IUPAC1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxyethanone
SMILESO=C(COc1ncnc2c1cnn2-c1ccccc1)N1CCSc2ccccc21
InChIInChI=1S/C21H17N5O2S/c27-19(25-10-11-29-18-9-5-4-8-17(18)25)13-28-21-16-12-24-26(20(16)22-14-23-21)15-6-2-1-3-7-15/h1-9,12,14H,10-11,13H2
InChIKeyFSYGKDKWCFERJP-UHFFFAOYSA-N
MW403.47 g/mol
LogP3.33
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxyethanone

1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxyethanone (PubChem CID 86932152) has the molecular formula C21H17N5O2S and a molecular weight of 403.47 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxyethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxyethanone
PubChem CID86932152
Molecular FormulaC21H17N5O2S
Molecular Weight403.47 g/mol
Exact Mass403.11
IUPAC Name1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxyethanone
SMILESO=C(COc1ncnc2c1cnn2-c1ccccc1)N1CCSc2ccccc21
InChIInChI=1S/C21H17N5O2S/c27-19(25-10-11-29-18-9-5-4-8-17(18)25)13-28-21-16-12-24-26(20(16)22-14-23-21)15-6-2-1-3-7-15/h1-9,12,14H,10-11,13H2
InChIKeyFSYGKDKWCFERJP-UHFFFAOYSA-N
XLogP3.33
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-thieno[2,3-d]pyrimidin-4-yloxyethanone
CID 84602146
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxyethanone
CID 8893922
2,3-dihydro-1,4-benzothiazin-4-yl-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 78828966
2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethoxy]acetic acid
CID 61328223
2-methyl-1-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxypropan-2-amine
CID 64538208
N-(3,5-dimethoxyphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxyacetamide
CID 2122954
6-(2,3-dihydro-1,4-benzothiazin-4-yl)-6-oxohexanoic acid
CID 43579785
2-(3-bromophenoxy)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 112781455
N-[2-(difluoromethoxy)phenyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxyacetamide
CID 2470090
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2-phenylphenoxy)ethanone
CID 18189945
7-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxymethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 4803915
N-[(3,4-dimethoxyphenyl)methyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxyacetamide
CID 4826927

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxyethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxyethanone (CID 86932152) is 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxyethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxyethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxyethanone is O=C(COc1ncnc2c1cnn2-c1ccccc1)N1CCSc2ccccc21.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxyethanone?
The InChIKey is FSYGKDKWCFERJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O2S/c27-19(25-10-11-29-18-9-5-4-8-17(18)25)13-28-21-16-12-24-26(20(16)22-14-23-21)15-6-2-1-3-7-15/h1-9,12,14H,10-11,13H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxyethanone?
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxyethanone has a molecular weight of 403.47 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxyethanone is sourced from PubChem (CID 86932152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).