(2S)-2-(3-ethyl-1,1-dioxo-5-thiophen-2-yl-1λ6,2,4-benzothiadiazin-2-yl)-1-(4-methoxypiperidin-1-yl)-5-(5-methyl-1-tritylimidazol-4-yl)pentan-1-one

C47H49N5O4S2 — CID 139881344

IUPAC(2S)-2-(3-ethyl-1,1-dioxo-5-thiophen-2-yl-1λ6,2,4-benzothiadiazin-2-yl)-1-(4-methoxypiperidin-1-yl)-5-(5-methyl-1-tritylimidazol-4-yl)pentan-1-one
SMILESCCC1=Nc2c(-c3cccs3)cccc2S(=O)(=O)N1[C@@H](CCCc1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1C)C(=O)N1CCC(OC)CC1
InChIInChI=1S/C47H49N5O4S2/c1-4-44-49-45-39(42-26-16-32-57-42)23-14-27-43(45)58(54,55)52(44)41(46(53)50-30-28-38(56-3)29-31-50)25-15-24-40-34(2)51(33-48-40)47(35-17-8-5-9-18-35,36-19-10-6-11-20-36)37-21-12-7-13-22-37/h5-14,16-23,26-27,32-33,38,41H,4,15,24-25,28-31H2,1-3H3/t41-/m0/s1
InChIKeyUHDHMEROSUTBBA-RWYGWLOXSA-N
MW812.07 g/mol
LogP9.23
Rot. Bonds13

About (2S)-2-(3-ethyl-1,1-dioxo-5-thiophen-2-yl-1λ6,2,4-benzothiadiazin-2-yl)-1-(4-methoxypiperidin-1-yl)-5-(5-methyl-1-tritylimidazol-4-yl)pentan-1-one

(2S)-2-(3-ethyl-1,1-dioxo-5-thiophen-2-yl-1λ6,2,4-benzothiadiazin-2-yl)-1-(4-methoxypiperidin-1-yl)-5-(5-methyl-1-tritylimidazol-4-yl)pentan-1-one (PubChem CID 139881344) has the molecular formula C47H49N5O4S2 and a molecular weight of 812.07 g/mol. Its IUPAC name is (2S)-2-(3-ethyl-1,1-dioxo-5-thiophen-2-yl-1λ6,2,4-benzothiadiazin-2-yl)-1-(4-methoxypiperidin-1-yl)-5-(5-methyl-1-tritylimidazol-4-yl)pentan-1-one.

Molecular Properties

Compound Name(2S)-2-(3-ethyl-1,1-dioxo-5-thiophen-2-yl-1λ6,2,4-benzothiadiazin-2-yl)-1-(4-methoxypiperidin-1-yl)-5-(5-methyl-1-tritylimidazol-4-yl)pentan-1-one
PubChem CID139881344
Molecular FormulaC47H49N5O4S2
Molecular Weight812.07 g/mol
Exact Mass811.32
IUPAC Name(2S)-2-(3-ethyl-1,1-dioxo-5-thiophen-2-yl-1λ6,2,4-benzothiadiazin-2-yl)-1-(4-methoxypiperidin-1-yl)-5-(5-methyl-1-tritylimidazol-4-yl)pentan-1-one
SMILESCCC1=Nc2c(-c3cccs3)cccc2S(=O)(=O)N1[C@@H](CCCc1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1C)C(=O)N1CCC(OC)CC1
InChIInChI=1S/C47H49N5O4S2/c1-4-44-49-45-39(42-26-16-32-57-42)23-14-27-43(45)58(54,55)52(44)41(46(53)50-30-28-38(56-3)29-31-50)25-15-24-40-34(2)51(33-48-40)47(35-17-8-5-9-18-35,36-19-10-6-11-20-36)37-21-12-7-13-22-37/h5-14,16-23,26-27,32-33,38,41H,4,15,24-25,28-31H2,1-3H3/t41-/m0/s1
InChIKeyUHDHMEROSUTBBA-RWYGWLOXSA-N
XLogP9.23
TPSA97.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.07
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (2S)-2-(3-ethyl-1,1-dioxo-5-thiophen-2-yl-1λ6,2,4-benzothiadiazin-2-yl)-1-(4-methoxypiperidin-1-yl)-5-(5-methyl-1-tritylimidazol-4-yl)pentan-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-ethyl-1,1-dioxo-5-thiophen-2-yl-1λ6,2,4-benzothiadiazin-2-yl)-1-(4-methoxypiperidin-1-yl)-5-(5-methyl-1-tritylimidazol-4-yl)pentan-1-one?
The IUPAC name of (2S)-2-(3-ethyl-1,1-dioxo-5-thiophen-2-yl-1λ6,2,4-benzothiadiazin-2-yl)-1-(4-methoxypiperidin-1-yl)-5-(5-methyl-1-tritylimidazol-4-yl)pentan-1-one (CID 139881344) is (2S)-2-(3-ethyl-1,1-dioxo-5-thiophen-2-yl-1λ6,2,4-benzothiadiazin-2-yl)-1-(4-methoxypiperidin-1-yl)-5-(5-methyl-1-tritylimidazol-4-yl)pentan-1-one.
What is the SMILES notation for (2S)-2-(3-ethyl-1,1-dioxo-5-thiophen-2-yl-1λ6,2,4-benzothiadiazin-2-yl)-1-(4-methoxypiperidin-1-yl)-5-(5-methyl-1-tritylimidazol-4-yl)pentan-1-one?
The canonical SMILES for (2S)-2-(3-ethyl-1,1-dioxo-5-thiophen-2-yl-1λ6,2,4-benzothiadiazin-2-yl)-1-(4-methoxypiperidin-1-yl)-5-(5-methyl-1-tritylimidazol-4-yl)pentan-1-one is CCC1=Nc2c(-c3cccs3)cccc2S(=O)(=O)N1[C@@H](CCCc1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1C)C(=O)N1CCC(OC)CC1.
What is the InChIKey of (2S)-2-(3-ethyl-1,1-dioxo-5-thiophen-2-yl-1λ6,2,4-benzothiadiazin-2-yl)-1-(4-methoxypiperidin-1-yl)-5-(5-methyl-1-tritylimidazol-4-yl)pentan-1-one?
The InChIKey is UHDHMEROSUTBBA-RWYGWLOXSA-N. The full InChI is InChI=1S/C47H49N5O4S2/c1-4-44-49-45-39(42-26-16-32-57-42)23-14-27-43(45)58(54,55)52(44)41(46(53)50-30-28-38(56-3)29-31-50)25-15-24-40-34(2)51(33-48-40)47(35-17-8-5-9-18-35,36-19-10-6-11-20-36)37-21-12-7-13-22-37/h5-14,16-23,26-27,32-33,38,41H,4,15,24-25,28-31H2,1-3H3/t41-/m0/s1.
What are the key properties of (2S)-2-(3-ethyl-1,1-dioxo-5-thiophen-2-yl-1λ6,2,4-benzothiadiazin-2-yl)-1-(4-methoxypiperidin-1-yl)-5-(5-methyl-1-tritylimidazol-4-yl)pentan-1-one?
(2S)-2-(3-ethyl-1,1-dioxo-5-thiophen-2-yl-1λ6,2,4-benzothiadiazin-2-yl)-1-(4-methoxypiperidin-1-yl)-5-(5-methyl-1-tritylimidazol-4-yl)pentan-1-one has a molecular weight of 812.07 g/mol, XLogP of 9.23, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-ethyl-1,1-dioxo-5-thiophen-2-yl-1λ6,2,4-benzothiadiazin-2-yl)-1-(4-methoxypiperidin-1-yl)-5-(5-methyl-1-tritylimidazol-4-yl)pentan-1-one is sourced from PubChem (CID 139881344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).