1-[6-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone

C18H21N5O3S2 — CID 46283565

IUPAC1-[6-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
SMILESCC(=O)N1CCSc2ccc(S(=O)(=O)N3CCN(c4ncccn4)CC3)cc21
InChIInChI=1S/C18H21N5O3S2/c1-14(24)23-11-12-27-17-4-3-15(13-16(17)23)28(25,26)22-9-7-21(8-10-22)18-19-5-2-6-20-18/h2-6,13H,7-12H2,1H3
InChIKeyWQNCFMNYADIAAI-UHFFFAOYSA-N
MW419.53 g/mol
LogP1.45
Rot. Bonds3

About 1-[6-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone

1-[6-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone (PubChem CID 46283565) has the molecular formula C18H21N5O3S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 1-[6-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone.

Molecular Properties

Compound Name1-[6-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
PubChem CID46283565
Molecular FormulaC18H21N5O3S2
Molecular Weight419.53 g/mol
Exact Mass419.11
IUPAC Name1-[6-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
SMILESCC(=O)N1CCSc2ccc(S(=O)(=O)N3CCN(c4ncccn4)CC3)cc21
InChIInChI=1S/C18H21N5O3S2/c1-14(24)23-11-12-27-17-4-3-15(13-16(17)23)28(25,26)22-9-7-21(8-10-22)18-19-5-2-6-20-18/h2-6,13H,7-12H2,1H3
InChIKeyWQNCFMNYADIAAI-UHFFFAOYSA-N
XLogP1.45
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[6-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone with MolForge

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Related Compounds

1-[6-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
CID 46283512
1-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
CID 46283552
7-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 46335628
1-[7-[4-[(2S)-pentan-2-yl]piperazin-1-yl]sulfonyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 95072058
cyclopropyl-(6-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 46283729
[6-(azepan-1-ylsulfonyl)-2,3-dihydro-1,4-benzothiazin-4-yl]-cyclopropylmethanone
CID 46283727
1-[6-(2-ethylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
CID 46283508
4-acetyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22549985
ethyl 1-[(5-acetyl-3,4-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]piperidine-4-carboxylate
CID 20947045
1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane
CID 23605772
1-[7-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 100891566
3-propan-2-ylidene-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1H-indol-2-one
CID 50759901

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone?
The IUPAC name of 1-[6-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone (CID 46283565) is 1-[6-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone.
What is the SMILES notation for 1-[6-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone?
The canonical SMILES for 1-[6-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone is CC(=O)N1CCSc2ccc(S(=O)(=O)N3CCN(c4ncccn4)CC3)cc21.
What is the InChIKey of 1-[6-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone?
The InChIKey is WQNCFMNYADIAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3S2/c1-14(24)23-11-12-27-17-4-3-15(13-16(17)23)28(25,26)22-9-7-21(8-10-22)18-19-5-2-6-20-18/h2-6,13H,7-12H2,1H3.
What are the key properties of 1-[6-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone?
1-[6-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone has a molecular weight of 419.53 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone is sourced from PubChem (CID 46283565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).