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

C22H22N4O4S — CID 135464356

IUPAC1-(cyclohexylmethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one
SMILESO=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cccnc2n1CC1CCCCC1
InChIInChI=1S/C22H22N4O4S/c27-19-15-9-6-12-23-21(15)26(13-14-7-2-1-3-8-14)22(28)18(19)20-24-16-10-4-5-11-17(16)31(29,30)25-20/h4-6,9-12,14,27H,1-3,7-8,13H2,(H,24,25)
InChIKeyWASBBQFUTSDHTP-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.24
Rot. Bonds3

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

1-(cyclohexylmethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one (PubChem CID 135464356) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one
PubChem CID135464356
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name1-(cyclohexylmethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one
SMILESO=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cccnc2n1CC1CCCCC1
InChIInChI=1S/C22H22N4O4S/c27-19-15-9-6-12-23-21(15)26(13-14-7-2-1-3-8-14)22(28)18(19)20-24-16-10-4-5-11-17(16)31(29,30)25-20/h4-6,9-12,14,27H,1-3,7-8,13H2,(H,24,25)
InChIKeyWASBBQFUTSDHTP-UHFFFAOYSA-N
XLogP3.24
TPSA113.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-(cyclohexylmethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one 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 1-(cyclohexylmethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one?
The IUPAC name of 1-(cyclohexylmethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one (CID 135464356) is 1-(cyclohexylmethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one.
What is the SMILES notation for 1-(cyclohexylmethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one?
The canonical SMILES for 1-(cyclohexylmethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one is O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cccnc2n1CC1CCCCC1.
What is the InChIKey of 1-(cyclohexylmethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one?
The InChIKey is WASBBQFUTSDHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c27-19-15-9-6-12-23-21(15)26(13-14-7-2-1-3-8-14)22(28)18(19)20-24-16-10-4-5-11-17(16)31(29,30)25-20/h4-6,9-12,14,27H,1-3,7-8,13H2,(H,24,25).
What are the key properties of 1-(cyclohexylmethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one?
1-(cyclohexylmethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one has a molecular weight of 438.51 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one is sourced from PubChem (CID 135464356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).