3-[6-chloro-2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile

C22H20ClN3O3S — CID 53125657

IUPAC3-[6-chloro-2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile
SMILESCC1CCN(C(=O)C2=CN(c3cccc(C#N)c3)c3cc(Cl)ccc3S2(=O)=O)CC1
InChIInChI=1S/C22H20ClN3O3S/c1-15-7-9-25(10-8-15)22(27)21-14-26(18-4-2-3-16(11-18)13-24)19-12-17(23)5-6-20(19)30(21,28)29/h2-6,11-12,14-15H,7-10H2,1H3
InChIKeyMDBVZZVWIKVCCW-UHFFFAOYSA-N
MW441.94 g/mol
LogP4.24
Rot. Bonds2

About 3-[6-chloro-2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile

3-[6-chloro-2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile (PubChem CID 53125657) has the molecular formula C22H20ClN3O3S and a molecular weight of 441.94 g/mol. Its IUPAC name is 3-[6-chloro-2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[6-chloro-2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile
PubChem CID53125657
Molecular FormulaC22H20ClN3O3S
Molecular Weight441.94 g/mol
Exact Mass441.09
IUPAC Name3-[6-chloro-2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile
SMILESCC1CCN(C(=O)C2=CN(c3cccc(C#N)c3)c3cc(Cl)ccc3S2(=O)=O)CC1
InChIInChI=1S/C22H20ClN3O3S/c1-15-7-9-25(10-8-15)22(27)21-14-26(18-4-2-3-16(11-18)13-24)19-12-17(23)5-6-20(19)30(21,28)29/h2-6,11-12,14-15H,7-10H2,1H3
InChIKeyMDBVZZVWIKVCCW-UHFFFAOYSA-N
XLogP4.24
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[6-chloro-2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile
CID 53125581
ethyl 4-[2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzoate
CID 53125582
(7-chloro-4,4-dioxo-1-prop-2-enyl-4λ6,1,2-benzothiadiazin-3-yl)-(4-methylpiperidin-1-yl)methanone
CID 53151583
(4-chlorophenyl)-[4-(3-chlorophenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46297067
3-[4-(4-chlorophenyl)piperazin-1-yl]benzonitrile
CID 102815269
6-chloro-4-(2,3-dihydro-1H-inden-5-yl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile
CID 53125419
3-[[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylmethyl]benzonitrile
CID 94804319
(5-chloro-2-hydroxyphenyl)-(4-methylpiperidin-1-yl)methanone
CID 18108514
3-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzonitrile
CID 113080898
3-[3-amino-4-(4-methylpiperidin-1-yl)-4-oxobutyl]benzonitrile
CID 66996980
(2-amino-5-chlorophenyl)-(4-methylpiperidin-1-yl)methanone
CID 16772124
3-(4-hydroxypiperidine-1-carbonyl)benzonitrile
CID 24690177

Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile?
The IUPAC name of 3-[6-chloro-2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile (CID 53125657) is 3-[6-chloro-2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile.
What is the SMILES notation for 3-[6-chloro-2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile?
The canonical SMILES for 3-[6-chloro-2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile is CC1CCN(C(=O)C2=CN(c3cccc(C#N)c3)c3cc(Cl)ccc3S2(=O)=O)CC1.
What is the InChIKey of 3-[6-chloro-2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile?
The InChIKey is MDBVZZVWIKVCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3S/c1-15-7-9-25(10-8-15)22(27)21-14-26(18-4-2-3-16(11-18)13-24)19-12-17(23)5-6-20(19)30(21,28)29/h2-6,11-12,14-15H,7-10H2,1H3.
What are the key properties of 3-[6-chloro-2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile?
3-[6-chloro-2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile has a molecular weight of 441.94 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile is sourced from PubChem (CID 53125657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).