N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]propane-1,3-diamine

C22H26N4O2S — CID 71255859

IUPACN'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]propane-1,3-diamine
SMILESCc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(NCCCN)c2c1
InChIInChI=1S/C22H26N4O2S/c1-16-7-8-19-18(13-16)20(24-10-4-9-23)14-22(25-19)26-11-12-29(27,28)21-6-3-2-5-17(21)15-26/h2-3,5-8,13-14H,4,9-12,15,23H2,1H3,(H,24,25)
InChIKeyCNZLWLDMZPKGEY-UHFFFAOYSA-N
MW410.54 g/mol
LogP3.10
Rot. Bonds5

About N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]propane-1,3-diamine

N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]propane-1,3-diamine (PubChem CID 71255859) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]propane-1,3-diamine
PubChem CID71255859
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC NameN'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]propane-1,3-diamine
SMILESCc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(NCCCN)c2c1
InChIInChI=1S/C22H26N4O2S/c1-16-7-8-19-18(13-16)20(24-10-4-9-23)14-22(25-19)26-11-12-29(27,28)21-6-3-2-5-17(21)15-26/h2-3,5-8,13-14H,4,9-12,15,23H2,1H3,(H,24,25)
InChIKeyCNZLWLDMZPKGEY-UHFFFAOYSA-N
XLogP3.10
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]propane-1,3-diamine?
The IUPAC name of N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]propane-1,3-diamine (CID 71255859) is N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]propane-1,3-diamine.
What is the SMILES notation for N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]propane-1,3-diamine?
The canonical SMILES for N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]propane-1,3-diamine is Cc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(NCCCN)c2c1.
What is the InChIKey of N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]propane-1,3-diamine?
The InChIKey is CNZLWLDMZPKGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-16-7-8-19-18(13-16)20(24-10-4-9-23)14-22(25-19)26-11-12-29(27,28)21-6-3-2-5-17(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-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]propane-1,3-diamine?
N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]propane-1,3-diamine has a molecular weight of 410.54 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]propane-1,3-diamine is sourced from PubChem (CID 71255859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).