3-[2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile

C22H21N3O3S — CID 53125581

IUPAC3-[2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile
SMILESCC1CCN(C(=O)C2=CN(c3cccc(C#N)c3)c3ccccc3S2(=O)=O)CC1
InChIInChI=1S/C22H21N3O3S/c1-16-9-11-24(12-10-16)22(26)21-15-25(18-6-4-5-17(13-18)14-23)19-7-2-3-8-20(19)29(21,27)28/h2-8,13,15-16H,9-12H2,1H3
InChIKeyXCXXRTZVYYNYQA-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.58
Rot. Bonds2

About 3-[2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile

3-[2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile (PubChem CID 53125581) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is 3-[2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile
PubChem CID53125581
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name3-[2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile
SMILESCC1CCN(C(=O)C2=CN(c3cccc(C#N)c3)c3ccccc3S2(=O)=O)CC1
InChIInChI=1S/C22H21N3O3S/c1-16-9-11-24(12-10-16)22(26)21-15-25(18-6-4-5-17(13-18)14-23)19-7-2-3-8-20(19)29(21,27)28/h2-8,13,15-16H,9-12H2,1H3
InChIKeyXCXXRTZVYYNYQA-UHFFFAOYSA-N
XLogP3.58
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.58
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

3-[6-chloro-2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile
CID 53125657
ethyl 4-[2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzoate
CID 53125582
3-[[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylmethyl]benzonitrile
CID 94804319
3-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzonitrile
CID 113080898
(4,4-dioxo-1-propyl-4λ6,1,2-benzothiadiazin-3-yl)-(4-methylpiperidin-1-yl)methanone
CID 53151462
3-[3-amino-4-(4-methylpiperidin-1-yl)-4-oxobutyl]benzonitrile
CID 66996980
3-(4-hydroxypiperidine-1-carbonyl)benzonitrile
CID 24690177
N-(3-cyanophenyl)-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]acetamide
CID 113180832
(3-ethynylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 170459136
N-(3-cyanophenyl)-2-(4-methylpiperidine-1-carbonyl)pyridine-4-carboxamide
CID 109081935
N-(3-cyanophenyl)-3-(4-methylpiperidine-1-carbonyl)imidazo[1,5-a]pyridine-1-carboxamide
CID 109068818
N-(3-cyanophenyl)-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]methanesulfonamide
CID 31256314

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile?
The IUPAC name of 3-[2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile (CID 53125581) is 3-[2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile.
What is the SMILES notation for 3-[2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile?
The canonical SMILES for 3-[2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile is CC1CCN(C(=O)C2=CN(c3cccc(C#N)c3)c3ccccc3S2(=O)=O)CC1.
What is the InChIKey of 3-[2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile?
The InChIKey is XCXXRTZVYYNYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-16-9-11-24(12-10-16)22(26)21-15-25(18-6-4-5-17(13-18)14-23)19-7-2-3-8-20(19)29(21,27)28/h2-8,13,15-16H,9-12H2,1H3.
What are the key properties of 3-[2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile?
3-[2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile has a molecular weight of 407.50 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile is sourced from PubChem (CID 53125581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).