(4-fluoro-4-methylpiperidin-1-yl)-[4-(4-isocyanophenyl)-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-7-yl]methanone

C22H22FN3O3S — CID 165068640

IUPAC(4-fluoro-4-methylpiperidin-1-yl)-[4-(4-isocyanophenyl)-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-7-yl]methanone
SMILES[C-]#[N+]c1ccc(N2CCS(=O)(=O)c3cc(C(=O)N4CCC(C)(F)CC4)ccc32)cc1
InChIInChI=1S/C22H22FN3O3S/c1-22(23)9-11-25(12-10-22)21(27)16-3-8-19-20(15-16)30(28,29)14-13-26(19)18-6-4-17(24-2)5-7-18/h3-8,15H,9-14H2,1H3
InChIKeyUZIUQNYVVCYECR-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.13
Rot. Bonds2

About (4-fluoro-4-methylpiperidin-1-yl)-[4-(4-isocyanophenyl)-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-7-yl]methanone

(4-fluoro-4-methylpiperidin-1-yl)-[4-(4-isocyanophenyl)-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-7-yl]methanone (PubChem CID 165068640) has the molecular formula C22H22FN3O3S and a molecular weight of 427.50 g/mol. Its IUPAC name is (4-fluoro-4-methylpiperidin-1-yl)-[4-(4-isocyanophenyl)-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-7-yl]methanone.

Molecular Properties

Compound Name(4-fluoro-4-methylpiperidin-1-yl)-[4-(4-isocyanophenyl)-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-7-yl]methanone
PubChem CID165068640
Molecular FormulaC22H22FN3O3S
Molecular Weight427.50 g/mol
Exact Mass427.14
IUPAC Name(4-fluoro-4-methylpiperidin-1-yl)-[4-(4-isocyanophenyl)-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-7-yl]methanone
SMILES[C-]#[N+]c1ccc(N2CCS(=O)(=O)c3cc(C(=O)N4CCC(C)(F)CC4)ccc32)cc1
InChIInChI=1S/C22H22FN3O3S/c1-22(23)9-11-25(12-10-22)21(27)16-3-8-19-20(15-16)30(28,29)14-13-26(19)18-6-4-17(24-2)5-7-18/h3-8,15H,9-14H2,1H3
InChIKeyUZIUQNYVVCYECR-UHFFFAOYSA-N
XLogP4.13
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(3-chloro-4-piperazin-1-ylphenyl)-(4-fluoro-4-methylpiperidin-1-yl)methanone
CID 174193797
[3-chloro-1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]-(4,4-dimethylpiperidin-1-yl)methanone
CID 164983105
(4,4-difluoropiperidin-1-yl)-[4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanone
CID 176677873
1-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]imidazolidine-2,4-dione
CID 72908605
(2S)-1-[4-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoyl]pyrrolidine-2-carboxamide
CID 164956541
(3,4-difluorophenyl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 115304505
(4-tert-butylphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 80706809
(3,4-dihydroxyphenyl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 107728799
(4-fluoro-3-methylphenyl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 115304379
(3,4-dihydroxyphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103957511
(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-(4-pyrrol-1-ylphenyl)methanone
CID 131704030
1-(4-fluorobenzoyl)-4-methylpiperidine-4-carbothioamide
CID 107161015

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-4-methylpiperidin-1-yl)-[4-(4-isocyanophenyl)-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-7-yl]methanone?
The IUPAC name of (4-fluoro-4-methylpiperidin-1-yl)-[4-(4-isocyanophenyl)-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-7-yl]methanone (CID 165068640) is (4-fluoro-4-methylpiperidin-1-yl)-[4-(4-isocyanophenyl)-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-7-yl]methanone.
What is the SMILES notation for (4-fluoro-4-methylpiperidin-1-yl)-[4-(4-isocyanophenyl)-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-7-yl]methanone?
The canonical SMILES for (4-fluoro-4-methylpiperidin-1-yl)-[4-(4-isocyanophenyl)-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-7-yl]methanone is [C-]#[N+]c1ccc(N2CCS(=O)(=O)c3cc(C(=O)N4CCC(C)(F)CC4)ccc32)cc1.
What is the InChIKey of (4-fluoro-4-methylpiperidin-1-yl)-[4-(4-isocyanophenyl)-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-7-yl]methanone?
The InChIKey is UZIUQNYVVCYECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3S/c1-22(23)9-11-25(12-10-22)21(27)16-3-8-19-20(15-16)30(28,29)14-13-26(19)18-6-4-17(24-2)5-7-18/h3-8,15H,9-14H2,1H3.
What are the key properties of (4-fluoro-4-methylpiperidin-1-yl)-[4-(4-isocyanophenyl)-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-7-yl]methanone?
(4-fluoro-4-methylpiperidin-1-yl)-[4-(4-isocyanophenyl)-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-7-yl]methanone has a molecular weight of 427.50 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-4-methylpiperidin-1-yl)-[4-(4-isocyanophenyl)-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-7-yl]methanone is sourced from PubChem (CID 165068640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).