3-(2,6-dichlorophenyl)-7-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1-methyl-1,6-naphthyridin-2-one

C25H22Cl2N4O3S — CID 167119046

IUPAC3-(2,6-dichlorophenyl)-7-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1-methyl-1,6-naphthyridin-2-one
SMILESCn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(N4CCS(=O)(=O)CC4)cc3)cc21
InChIInChI=1S/C25H22Cl2N4O3S/c1-30-22-14-23(29-17-5-7-18(8-6-17)31-9-11-35(33,34)12-10-31)28-15-16(22)13-19(25(30)32)24-20(26)3-2-4-21(24)27/h2-8,13-15H,9-12H2,1H3,(H,28,29)
InChIKeyRDQKYOKSVKZLOU-UHFFFAOYSA-N
MW529.45 g/mol
LogP4.89
Rot. Bonds4

About 3-(2,6-dichlorophenyl)-7-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1-methyl-1,6-naphthyridin-2-one

3-(2,6-dichlorophenyl)-7-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1-methyl-1,6-naphthyridin-2-one (PubChem CID 167119046) has the molecular formula C25H22Cl2N4O3S and a molecular weight of 529.45 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-7-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1-methyl-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-7-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1-methyl-1,6-naphthyridin-2-one
PubChem CID167119046
Molecular FormulaC25H22Cl2N4O3S
Molecular Weight529.45 g/mol
Exact Mass528.08
IUPAC Name3-(2,6-dichlorophenyl)-7-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1-methyl-1,6-naphthyridin-2-one
SMILESCn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(N4CCS(=O)(=O)CC4)cc3)cc21
InChIInChI=1S/C25H22Cl2N4O3S/c1-30-22-14-23(29-17-5-7-18(8-6-17)31-9-11-35(33,34)12-10-31)28-15-16(22)13-19(25(30)32)24-20(26)3-2-4-21(24)27/h2-8,13-15H,9-12H2,1H3,(H,28,29)
InChIKeyRDQKYOKSVKZLOU-UHFFFAOYSA-N
XLogP4.89
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.45
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-7-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1-methyl-1,6-naphthyridin-2-one?
The IUPAC name of 3-(2,6-dichlorophenyl)-7-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1-methyl-1,6-naphthyridin-2-one (CID 167119046) is 3-(2,6-dichlorophenyl)-7-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1-methyl-1,6-naphthyridin-2-one.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-7-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1-methyl-1,6-naphthyridin-2-one?
The canonical SMILES for 3-(2,6-dichlorophenyl)-7-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1-methyl-1,6-naphthyridin-2-one is Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(N4CCS(=O)(=O)CC4)cc3)cc21.
What is the InChIKey of 3-(2,6-dichlorophenyl)-7-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1-methyl-1,6-naphthyridin-2-one?
The InChIKey is RDQKYOKSVKZLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N4O3S/c1-30-22-14-23(29-17-5-7-18(8-6-17)31-9-11-35(33,34)12-10-31)28-15-16(22)13-19(25(30)32)24-20(26)3-2-4-21(24)27/h2-8,13-15H,9-12H2,1H3,(H,28,29).
What are the key properties of 3-(2,6-dichlorophenyl)-7-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1-methyl-1,6-naphthyridin-2-one?
3-(2,6-dichlorophenyl)-7-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1-methyl-1,6-naphthyridin-2-one has a molecular weight of 529.45 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-7-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1-methyl-1,6-naphthyridin-2-one is sourced from PubChem (CID 167119046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).