4-(aminomethyl)-1-benzyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1,8-naphthyridin-2-one

C23H19N5O3S — CID 10433645

IUPAC4-(aminomethyl)-1-benzyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1,8-naphthyridin-2-one
SMILESNCc1c(C2=NS(=O)(=O)c3ccccc3N2)c(=O)n(Cc2ccccc2)c2ncccc12
InChIInChI=1S/C23H19N5O3S/c24-13-17-16-9-6-12-25-22(16)28(14-15-7-2-1-3-8-15)23(29)20(17)21-26-18-10-4-5-11-19(18)32(30,31)27-21/h1-12H,13-14,24H2,(H,26,27)
InChIKeyQPVDTUZXTZQAQB-UHFFFAOYSA-N
MW445.50 g/mol
LogP2.46
Rot. Bonds4

About 4-(aminomethyl)-1-benzyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1,8-naphthyridin-2-one

4-(aminomethyl)-1-benzyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1,8-naphthyridin-2-one (PubChem CID 10433645) has the molecular formula C23H19N5O3S and a molecular weight of 445.50 g/mol. Its IUPAC name is 4-(aminomethyl)-1-benzyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name4-(aminomethyl)-1-benzyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1,8-naphthyridin-2-one
PubChem CID10433645
Molecular FormulaC23H19N5O3S
Molecular Weight445.50 g/mol
Exact Mass445.12
IUPAC Name4-(aminomethyl)-1-benzyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1,8-naphthyridin-2-one
SMILESNCc1c(C2=NS(=O)(=O)c3ccccc3N2)c(=O)n(Cc2ccccc2)c2ncccc12
InChIInChI=1S/C23H19N5O3S/c24-13-17-16-9-6-12-25-22(16)28(14-15-7-2-1-3-8-15)23(29)20(17)21-26-18-10-4-5-11-19(18)32(30,31)27-21/h1-12H,13-14,24H2,(H,26,27)
InChIKeyQPVDTUZXTZQAQB-UHFFFAOYSA-N
XLogP2.46
TPSA119.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-1-benzyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1,8-naphthyridin-2-one?
The IUPAC name of 4-(aminomethyl)-1-benzyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1,8-naphthyridin-2-one (CID 10433645) is 4-(aminomethyl)-1-benzyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1,8-naphthyridin-2-one.
What is the SMILES notation for 4-(aminomethyl)-1-benzyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1,8-naphthyridin-2-one?
The canonical SMILES for 4-(aminomethyl)-1-benzyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1,8-naphthyridin-2-one is NCc1c(C2=NS(=O)(=O)c3ccccc3N2)c(=O)n(Cc2ccccc2)c2ncccc12.
What is the InChIKey of 4-(aminomethyl)-1-benzyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1,8-naphthyridin-2-one?
The InChIKey is QPVDTUZXTZQAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O3S/c24-13-17-16-9-6-12-25-22(16)28(14-15-7-2-1-3-8-15)23(29)20(17)21-26-18-10-4-5-11-19(18)32(30,31)27-21/h1-12H,13-14,24H2,(H,26,27).
What are the key properties of 4-(aminomethyl)-1-benzyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1,8-naphthyridin-2-one?
4-(aminomethyl)-1-benzyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1,8-naphthyridin-2-one has a molecular weight of 445.50 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-1-benzyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1,8-naphthyridin-2-one is sourced from PubChem (CID 10433645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).