ethyl 4-[2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzoate

C24H26N2O5S — CID 53125582

IUPACethyl 4-[2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C=C(C(=O)N3CCC(C)CC3)S(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C24H26N2O5S/c1-3-31-24(28)18-8-10-19(11-9-18)26-16-22(23(27)25-14-12-17(2)13-15-25)32(29,30)21-7-5-4-6-20(21)26/h4-11,16-17H,3,12-15H2,1-2H3
InChIKeyRJXJUAAISSYSHD-UHFFFAOYSA-N
MW454.55 g/mol
LogP3.89
Rot. Bonds4

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

ethyl 4-[2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzoate (PubChem CID 53125582) has the molecular formula C24H26N2O5S and a molecular weight of 454.55 g/mol. Its IUPAC name is ethyl 4-[2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzoate
PubChem CID53125582
Molecular FormulaC24H26N2O5S
Molecular Weight454.55 g/mol
Exact Mass454.16
IUPAC Nameethyl 4-[2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C=C(C(=O)N3CCC(C)CC3)S(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C24H26N2O5S/c1-3-31-24(28)18-8-10-19(11-9-18)26-16-22(23(27)25-14-12-17(2)13-15-25)32(29,30)21-7-5-4-6-20(21)26/h4-11,16-17H,3,12-15H2,1-2H3
InChIKeyRJXJUAAISSYSHD-UHFFFAOYSA-N
XLogP3.89
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzoate 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-cyano-1,1-dioxo-1λ6,4-benzothiazin-4-yl)benzoate
CID 53125295
ethyl 4-[4-(2-methylbenzoyl)piperazin-1-yl]benzoate
CID 113079812
ethyl 2-[[4-(4-methylpiperidine-1-carbonyl)benzoyl]amino]benzoate
CID 109044984
3-[6-chloro-2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile
CID 53125657
ethyl 4-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzoate
CID 52890363
(4,4-dioxo-1-propyl-4λ6,1,2-benzothiadiazin-3-yl)-(4-methylpiperidin-1-yl)methanone
CID 53151462
ethyl 4-[[6-(4-methylpiperidine-1-carbonyl)pyridine-2-carbonyl]amino]benzoate
CID 109095536
ethyl 4-[4-(4-methylbenzoyl)piperazin-1-yl]benzoate
CID 113079814
ethyl 4-[[2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl]amino]benzoate
CID 109010573
ethyl 2-[7-methyl-3-(4-methylpiperidine-1-carbonyl)-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]acetate
CID 53151539
ethyl 4-[4-(3-fluorobenzoyl)piperazin-1-yl]benzoate
CID 113079816

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzoate?
The IUPAC name of ethyl 4-[2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzoate (CID 53125582) is ethyl 4-[2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzoate.
What is the SMILES notation for ethyl 4-[2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzoate?
The canonical SMILES for ethyl 4-[2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzoate is CCOC(=O)c1ccc(N2C=C(C(=O)N3CCC(C)CC3)S(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of ethyl 4-[2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzoate?
The InChIKey is RJXJUAAISSYSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5S/c1-3-31-24(28)18-8-10-19(11-9-18)26-16-22(23(27)25-14-12-17(2)13-15-25)32(29,30)21-7-5-4-6-20(21)26/h4-11,16-17H,3,12-15H2,1-2H3.
What are the key properties of ethyl 4-[2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzoate?
ethyl 4-[2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzoate has a molecular weight of 454.55 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzoate is sourced from PubChem (CID 53125582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).