2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-N,6-dimethyl-3,4,6,7,8,8a-hexahydroquinolin-4-amine

C20H27N3O2S — CID 163518713

IUPAC2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-N,6-dimethyl-3,4,6,7,8,8a-hexahydroquinolin-4-amine
SMILESCNC1CC(N2CCS(=O)(=O)c3ccccc3C2)=NC2CCC(C)C=C21
InChIInChI=1S/C20H27N3O2S/c1-14-7-8-17-16(11-14)18(21-2)12-20(22-17)23-9-10-26(24,25)19-6-4-3-5-15(19)13-23/h3-6,11,14,17-18,21H,7-10,12-13H2,1-2H3
InChIKeyDIYPERIFGKXSNF-UHFFFAOYSA-N
MW373.52 g/mol
LogP2.39
Rot. Bonds1

About 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-N,6-dimethyl-3,4,6,7,8,8a-hexahydroquinolin-4-amine

2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-N,6-dimethyl-3,4,6,7,8,8a-hexahydroquinolin-4-amine (PubChem CID 163518713) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-N,6-dimethyl-3,4,6,7,8,8a-hexahydroquinolin-4-amine.

Molecular Properties

Compound Name2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-N,6-dimethyl-3,4,6,7,8,8a-hexahydroquinolin-4-amine
PubChem CID163518713
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC Name2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-N,6-dimethyl-3,4,6,7,8,8a-hexahydroquinolin-4-amine
SMILESCNC1CC(N2CCS(=O)(=O)c3ccccc3C2)=NC2CCC(C)C=C21
InChIInChI=1S/C20H27N3O2S/c1-14-7-8-17-16(11-14)18(21-2)12-20(22-17)23-9-10-26(24,25)19-6-4-3-5-15(19)13-23/h3-6,11,14,17-18,21H,7-10,12-13H2,1-2H3
InChIKeyDIYPERIFGKXSNF-UHFFFAOYSA-N
XLogP2.39
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-N,6-dimethyl-3,4,6,7,8,8a-hexahydroquinolin-4-amine 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 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-N,6-dimethyl-3,4,6,7,8,8a-hexahydroquinolin-4-amine?
The IUPAC name of 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-N,6-dimethyl-3,4,6,7,8,8a-hexahydroquinolin-4-amine (CID 163518713) is 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-N,6-dimethyl-3,4,6,7,8,8a-hexahydroquinolin-4-amine.
What is the SMILES notation for 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-N,6-dimethyl-3,4,6,7,8,8a-hexahydroquinolin-4-amine?
The canonical SMILES for 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-N,6-dimethyl-3,4,6,7,8,8a-hexahydroquinolin-4-amine is CNC1CC(N2CCS(=O)(=O)c3ccccc3C2)=NC2CCC(C)C=C21.
What is the InChIKey of 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-N,6-dimethyl-3,4,6,7,8,8a-hexahydroquinolin-4-amine?
The InChIKey is DIYPERIFGKXSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S/c1-14-7-8-17-16(11-14)18(21-2)12-20(22-17)23-9-10-26(24,25)19-6-4-3-5-15(19)13-23/h3-6,11,14,17-18,21H,7-10,12-13H2,1-2H3.
What are the key properties of 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-N,6-dimethyl-3,4,6,7,8,8a-hexahydroquinolin-4-amine?
2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-N,6-dimethyl-3,4,6,7,8,8a-hexahydroquinolin-4-amine has a molecular weight of 373.52 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-N,6-dimethyl-3,4,6,7,8,8a-hexahydroquinolin-4-amine is sourced from PubChem (CID 163518713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).