N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-methyl-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazine-7-carboxamide

C24H26ClN5O3S — CID 100770757

About N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-methyl-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazine-7-carboxamide

N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-methyl-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazine-7-carboxamide (PubChem CID 100770757) has the molecular formula C24H26ClN5O3S and a molecular weight of 500.02 g/mol. Its IUPAC name is N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-methyl-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazine-7-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-methyl-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazine-7-carboxamide
• PubChem CID: 100770757
• Molecular Formula: C24H26ClN5O3S
• Molecular Weight: 500.02 g/mol
• Exact Mass: 499.14
• IUPAC Name: N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-methyl-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazine-7-carboxamide
• SMILES: CCCN1C(C)=NS(=O)(=O)c2cc(C(=O)NCCCNc3ccnc4cc(Cl)ccc34)ccc21
• InChI: InChI=1S/C24H26ClN5O3S/c1-3-13-30-16(2)29-34(32,33)23-14-17(5-8-22(23)30)24(31)28-11-4-10-26-20-9-12-27-21-15-18(25)6-7-19(20)21/h5-9,12,14-15H,3-4,10-11,13H2,1-2H3,(H,26,27)(H,28,31)
• InChIKey: MRJZDKUFZXSTNB-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 103.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.02
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-methyl-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazine-7-carboxamide?

The IUPAC name of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-methyl-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazine-7-carboxamide (CID 100770757) is N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-methyl-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazine-7-carboxamide.

What is the SMILES notation for N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-methyl-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazine-7-carboxamide?

The canonical SMILES for N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-methyl-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazine-7-carboxamide is CCCN1C(C)=NS(=O)(=O)c2cc(C(=O)NCCCNc3ccnc4cc(Cl)ccc34)ccc21.

What is the InChIKey of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-methyl-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazine-7-carboxamide?

The InChIKey is MRJZDKUFZXSTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O3S/c1-3-13-30-16(2)29-34(32,33)23-14-17(5-8-22(23)30)24(31)28-11-4-10-26-20-9-12-27-21-15-18(25)6-7-19(20)21/h5-9,12,14-15H,3-4,10-11,13H2,1-2H3,(H,26,27)(H,28,31).

What are the key properties of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-methyl-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazine-7-carboxamide?

N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-methyl-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazine-7-carboxamide has a molecular weight of 500.02 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-methyl-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazine-7-carboxamide is sourced from PubChem (CID 100770757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).