N'-[(2E,8E)-10-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-5-fluoro-4,5-dihydroazecin-8-yl]ethane-1,2-diamine

C20H25FN4O2S — CID 163884750

IUPACN'-[(2E,8E)-10-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-5-fluoro-4,5-dihydroazecin-8-yl]ethane-1,2-diamine
SMILESNCCN/C1=C/C(N2CCS(=O)(=O)c3ccccc3C2)=N\C=C\CC(F)C=C1
InChIInChI=1S/C20H25FN4O2S/c21-17-5-3-10-24-20(14-18(8-7-17)23-11-9-22)25-12-13-28(26,27)19-6-2-1-4-16(19)15-25/h1-4,6-8,10,14,17,23H,5,9,11-13,15,22H2/b8-7?,10-3+,18-14+,24-20+
InChIKeyPWJQJSUGHXDBHL-VYZIAAQTSA-N
MW404.51 g/mol
LogP1.92
Rot. Bonds3

About N'-[(2E,8E)-10-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-5-fluoro-4,5-dihydroazecin-8-yl]ethane-1,2-diamine

N'-[(2E,8E)-10-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-5-fluoro-4,5-dihydroazecin-8-yl]ethane-1,2-diamine (PubChem CID 163884750) has the molecular formula C20H25FN4O2S and a molecular weight of 404.51 g/mol. Its IUPAC name is N'-[(2E,8E)-10-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-5-fluoro-4,5-dihydroazecin-8-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(2E,8E)-10-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-5-fluoro-4,5-dihydroazecin-8-yl]ethane-1,2-diamine
PubChem CID163884750
Molecular FormulaC20H25FN4O2S
Molecular Weight404.51 g/mol
Exact Mass404.17
IUPAC NameN'-[(2E,8E)-10-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-5-fluoro-4,5-dihydroazecin-8-yl]ethane-1,2-diamine
SMILESNCCN/C1=C/C(N2CCS(=O)(=O)c3ccccc3C2)=N\C=C\CC(F)C=C1
InChIInChI=1S/C20H25FN4O2S/c21-17-5-3-10-24-20(14-18(8-7-17)23-11-9-22)25-12-13-28(26,27)19-6-2-1-4-16(19)15-25/h1-4,6-8,10,14,17,23H,5,9,11-13,15,22H2/b8-7?,10-3+,18-14+,24-20+
InChIKeyPWJQJSUGHXDBHL-VYZIAAQTSA-N
XLogP1.92
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N'-[(2E,8E)-10-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-5-fluoro-4,5-dihydroazecin-8-yl]ethane-1,2-diamine 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 N'-[(2E,8E)-10-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-5-fluoro-4,5-dihydroazecin-8-yl]ethane-1,2-diamine?
The IUPAC name of N'-[(2E,8E)-10-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-5-fluoro-4,5-dihydroazecin-8-yl]ethane-1,2-diamine (CID 163884750) is N'-[(2E,8E)-10-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-5-fluoro-4,5-dihydroazecin-8-yl]ethane-1,2-diamine.
What is the SMILES notation for N'-[(2E,8E)-10-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-5-fluoro-4,5-dihydroazecin-8-yl]ethane-1,2-diamine?
The canonical SMILES for N'-[(2E,8E)-10-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-5-fluoro-4,5-dihydroazecin-8-yl]ethane-1,2-diamine is NCCN/C1=C/C(N2CCS(=O)(=O)c3ccccc3C2)=N\C=C\CC(F)C=C1.
What is the InChIKey of N'-[(2E,8E)-10-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-5-fluoro-4,5-dihydroazecin-8-yl]ethane-1,2-diamine?
The InChIKey is PWJQJSUGHXDBHL-VYZIAAQTSA-N. The full InChI is InChI=1S/C20H25FN4O2S/c21-17-5-3-10-24-20(14-18(8-7-17)23-11-9-22)25-12-13-28(26,27)19-6-2-1-4-16(19)15-25/h1-4,6-8,10,14,17,23H,5,9,11-13,15,22H2/b8-7?,10-3+,18-14+,24-20+.
What are the key properties of N'-[(2E,8E)-10-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-5-fluoro-4,5-dihydroazecin-8-yl]ethane-1,2-diamine?
N'-[(2E,8E)-10-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-5-fluoro-4,5-dihydroazecin-8-yl]ethane-1,2-diamine has a molecular weight of 404.51 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2E,8E)-10-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-5-fluoro-4,5-dihydroazecin-8-yl]ethane-1,2-diamine is sourced from PubChem (CID 163884750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).