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'}

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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).