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

C21H21FN2O4S — CID 53125639

IUPAC[6-fluoro-4-(3-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-piperidin-1-ylmethanone
SMILESCOc1cccc(N2C=C(C(=O)N3CCCCC3)S(=O)(=O)c3ccc(F)cc32)c1
InChIInChI=1S/C21H21FN2O4S/c1-28-17-7-5-6-16(13-17)24-14-20(21(25)23-10-3-2-4-11-23)29(26,27)19-9-8-15(22)12-18(19)24/h5-9,12-14H,2-4,10-11H2,1H3
InChIKeyLHOYGZAJBLVQMK-UHFFFAOYSA-N
MW416.47 g/mol
LogP3.61
Rot. Bonds3

About [6-fluoro-4-(3-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-piperidin-1-ylmethanone

[6-fluoro-4-(3-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-piperidin-1-ylmethanone (PubChem CID 53125639) has the molecular formula C21H21FN2O4S and a molecular weight of 416.47 g/mol. Its IUPAC name is [6-fluoro-4-(3-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[6-fluoro-4-(3-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-piperidin-1-ylmethanone
PubChem CID53125639
Molecular FormulaC21H21FN2O4S
Molecular Weight416.47 g/mol
Exact Mass416.12
IUPAC Name[6-fluoro-4-(3-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-piperidin-1-ylmethanone
SMILESCOc1cccc(N2C=C(C(=O)N3CCCCC3)S(=O)(=O)c3ccc(F)cc32)c1
InChIInChI=1S/C21H21FN2O4S/c1-28-17-7-5-6-16(13-17)24-14-20(21(25)23-10-3-2-4-11-23)29(26,27)19-9-8-15(22)12-18(19)24/h5-9,12-14H,2-4,10-11H2,1H3
InChIKeyLHOYGZAJBLVQMK-UHFFFAOYSA-N
XLogP3.61
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-piperidin-1-ylmethanone
CID 50928462
(3,4-dimethoxyphenyl)-[6-fluoro-4-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46297335
(3,4-dimethoxyphenyl)-[6-fluoro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46297331
azepan-1-yl-(3-methoxyphenyl)methanone
CID 669437
4-[6-fluoro-2-(4-methoxybenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile
CID 46297203
3-[6-chloro-2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile
CID 53125657
(2-chlorophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 3836254
azocan-1-yl-(2-fluoro-4-methoxyphenyl)methanone
CID 113218844
(3-fluorophenyl)-piperidin-1-ylmethanone
CID 963335
[6-fluoro-4-(3-methoxyanilino)quinolin-3-yl]-piperidin-1-ylmethanone
CID 53001502
(4-chlorophenyl)-[4-(4-chlorophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46297226
[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 108544554

Frequently Asked Questions

What is the IUPAC name of [6-fluoro-4-(3-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [6-fluoro-4-(3-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-piperidin-1-ylmethanone (CID 53125639) is [6-fluoro-4-(3-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [6-fluoro-4-(3-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [6-fluoro-4-(3-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-piperidin-1-ylmethanone is COc1cccc(N2C=C(C(=O)N3CCCCC3)S(=O)(=O)c3ccc(F)cc32)c1.
What is the InChIKey of [6-fluoro-4-(3-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-piperidin-1-ylmethanone?
The InChIKey is LHOYGZAJBLVQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4S/c1-28-17-7-5-6-16(13-17)24-14-20(21(25)23-10-3-2-4-11-23)29(26,27)19-9-8-15(22)12-18(19)24/h5-9,12-14H,2-4,10-11H2,1H3.
What are the key properties of [6-fluoro-4-(3-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-piperidin-1-ylmethanone?
[6-fluoro-4-(3-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-piperidin-1-ylmethanone has a molecular weight of 416.47 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-fluoro-4-(3-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 53125639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).