[4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-piperidin-1-ylmethanone

C21H21FN2O3S — CID 50928462

IUPAC[4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-piperidin-1-ylmethanone
SMILESCc1ccc(N2C=C(C(=O)N3CCCCC3)S(=O)(=O)c3ccccc32)cc1F
InChIInChI=1S/C21H21FN2O3S/c1-15-9-10-16(13-17(15)22)24-14-20(21(25)23-11-5-2-6-12-23)28(26,27)19-8-4-3-7-18(19)24/h3-4,7-10,13-14H,2,5-6,11-12H2,1H3
InChIKeyOZQTXGDITVBGJQ-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.91
Rot. Bonds2

About [4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-piperidin-1-ylmethanone

[4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-piperidin-1-ylmethanone (PubChem CID 50928462) has the molecular formula C21H21FN2O3S and a molecular weight of 400.48 g/mol. Its IUPAC name is [4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-piperidin-1-ylmethanone
PubChem CID50928462
Molecular FormulaC21H21FN2O3S
Molecular Weight400.48 g/mol
Exact Mass400.13
IUPAC Name[4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-piperidin-1-ylmethanone
SMILESCc1ccc(N2C=C(C(=O)N3CCCCC3)S(=O)(=O)c3ccccc32)cc1F
InChIInChI=1S/C21H21FN2O3S/c1-15-9-10-16(13-17(15)22)24-14-20(21(25)23-11-5-2-6-12-23)28(26,27)19-8-4-3-7-18(19)24/h3-4,7-10,13-14H,2,5-6,11-12H2,1H3
InChIKeyOZQTXGDITVBGJQ-UHFFFAOYSA-N
XLogP3.91
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_66_one(8)', 'substructure': 'N/A'}

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Related Compounds

[4-(4-butylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-piperidin-1-ylmethanone
CID 46390725
[4-(4-bromo-3-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone
CID 46390736
[6-fluoro-4-(3-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-piperidin-1-ylmethanone
CID 53125639
[4-(3,5-difluorophenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone
CID 53125597
(2,4-dimethylphenyl)-[6-fluoro-4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46297260
[6-chloro-4-(3,4-dichlorophenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone
CID 91887055
methyl 4-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
CID 50927926
(4-methylphenyl)-[4-(3-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46296965
[1-(3-fluoro-4-methylphenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]-piperidin-1-ylmethanone
CID 170606439
azepan-1-yl-[3-(3-fluoro-4-methylphenyl)phenyl]methanone
CID 126484495
(3-fluoro-4-methylphenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 31113066
ethyl 7-fluoro-4-(4-methylphenyl)-1,1-dioxo-6-piperidin-1-yl-1λ6,4-benzothiazine-2-carboxylate
CID 53337214

Frequently Asked Questions

What is the IUPAC name of [4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-piperidin-1-ylmethanone (CID 50928462) is [4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-piperidin-1-ylmethanone is Cc1ccc(N2C=C(C(=O)N3CCCCC3)S(=O)(=O)c3ccccc32)cc1F.
What is the InChIKey of [4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-piperidin-1-ylmethanone?
The InChIKey is OZQTXGDITVBGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3S/c1-15-9-10-16(13-17(15)22)24-14-20(21(25)23-11-5-2-6-12-23)28(26,27)19-8-4-3-7-18(19)24/h3-4,7-10,13-14H,2,5-6,11-12H2,1H3.
What are the key properties of [4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-piperidin-1-ylmethanone?
[4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-piperidin-1-ylmethanone has a molecular weight of 400.48 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 50928462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).