N'-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylsulfanylquinolin-4-yl]propane-1,3-diamine

C22H26N4S2 — CID 144525307

IUPACN'-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylsulfanylquinolin-4-yl]propane-1,3-diamine
SMILESCSc1ccc2nc(N3CCSc4ccccc4C3)cc(NCCCN)c2c1
InChIInChI=1S/C22H26N4S2/c1-27-17-7-8-19-18(13-17)20(24-10-4-9-23)14-22(25-19)26-11-12-28-21-6-3-2-5-16(21)15-26/h2-3,5-8,13-14H,4,9-12,15,23H2,1H3,(H,24,25)
InChIKeyMRCRMIICFWXBMD-UHFFFAOYSA-N
MW410.61 g/mol
LogP4.83
Rot. Bonds6

About N'-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylsulfanylquinolin-4-yl]propane-1,3-diamine

N'-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylsulfanylquinolin-4-yl]propane-1,3-diamine (PubChem CID 144525307) has the molecular formula C22H26N4S2 and a molecular weight of 410.61 g/mol. Its IUPAC name is N'-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylsulfanylquinolin-4-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylsulfanylquinolin-4-yl]propane-1,3-diamine
PubChem CID144525307
Molecular FormulaC22H26N4S2
Molecular Weight410.61 g/mol
Exact Mass410.16
IUPAC NameN'-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylsulfanylquinolin-4-yl]propane-1,3-diamine
SMILESCSc1ccc2nc(N3CCSc4ccccc4C3)cc(NCCCN)c2c1
InChIInChI=1S/C22H26N4S2/c1-27-17-7-8-19-18(13-17)20(24-10-4-9-23)14-22(25-19)26-11-12-28-21-6-3-2-5-16(21)15-26/h2-3,5-8,13-14H,4,9-12,15,23H2,1H3,(H,24,25)
InChIKeyMRCRMIICFWXBMD-UHFFFAOYSA-N
XLogP4.83
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.61
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N'-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylsulfanylquinolin-4-yl]propane-1,3-diamine 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

N'-[6-chloro-2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)quinolin-4-yl]-2,2-difluoropropane-1,3-diamine
CID 144525446
4-[4-(3-aminopropylamino)-6-hydroxyquinolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepine-2,3-diol
CID 71254541
4-(4-bromo-6-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzothiazepine
CID 71255470
N'-[2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-(trifluoromethoxy)quinolin-4-yl]propane-1,3-diamine
CID 144525497
N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-7-fluoro-6-methylquinolin-4-yl]ethane-1,2-diamine
CID 71255304
N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-yl]ethane-1,2-diamine
CID 71255202
N'-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)quinolin-4-yl]ethane-1,2-diamine
CID 71262272
N'-[2-(5,5-difluoro-3,4-dihydro-1H-2-benzazepin-2-yl)-6-methylquinolin-4-yl]-N-methylethane-1,2-diamine
CID 71255349
N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-5-methylquinolin-4-yl]propane-1,3-diamine;N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-7-methylquinolin-4-yl]propane-1,3-diamine
CID 160768107
N-[2-(2-aminoethoxy)ethyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine
CID 71255183
2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-amine
CID 71254489
tert-butyl N-[2-[[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]ethyl]carbamate
CID 86691424

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylsulfanylquinolin-4-yl]propane-1,3-diamine?
The IUPAC name of N'-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylsulfanylquinolin-4-yl]propane-1,3-diamine (CID 144525307) is N'-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylsulfanylquinolin-4-yl]propane-1,3-diamine.
What is the SMILES notation for N'-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylsulfanylquinolin-4-yl]propane-1,3-diamine?
The canonical SMILES for N'-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylsulfanylquinolin-4-yl]propane-1,3-diamine is CSc1ccc2nc(N3CCSc4ccccc4C3)cc(NCCCN)c2c1.
What is the InChIKey of N'-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylsulfanylquinolin-4-yl]propane-1,3-diamine?
The InChIKey is MRCRMIICFWXBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4S2/c1-27-17-7-8-19-18(13-17)20(24-10-4-9-23)14-22(25-19)26-11-12-28-21-6-3-2-5-16(21)15-26/h2-3,5-8,13-14H,4,9-12,15,23H2,1H3,(H,24,25).
What are the key properties of N'-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylsulfanylquinolin-4-yl]propane-1,3-diamine?
N'-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylsulfanylquinolin-4-yl]propane-1,3-diamine has a molecular weight of 410.61 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylsulfanylquinolin-4-yl]propane-1,3-diamine is sourced from PubChem (CID 144525307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).