N-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-N-[[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide

C44H39F3N8O4S — CID 159013810

IUPACN-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-N-[[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide
SMILESCc1nc2ncccc2cc1C(=O)NCc1ccc(-c2cccnc2)c(C(F)(F)F)c1.Cc1nc2ncccc2cc1C(=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C23H17F3N4O.C21H22N4O3S/c1-14-19(11-16-4-3-9-28-21(16)30-14)22(31)29-12-15-6-7-18(17-5-2-8-27-13-17)20(10-15)23(24,25)26;1-15-19(13-17-3-2-8-22-20(17)24-15)21(26)23-14-16-4-6-18(7-5-16)25-9-11-29(27,28)12-10-25/h2-11,13H,12H2,1H3,(H,29,31);2-8,13H,9-12,14H2,1H3,(H,23,26)
InChIKeyJSVHFUMZJMILJA-UHFFFAOYSA-N
MW832.91 g/mol
LogP7.05
Rot. Bonds8

About N-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-N-[[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide

N-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-N-[[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide (PubChem CID 159013810) has the molecular formula C44H39F3N8O4S and a molecular weight of 832.91 g/mol. Its IUPAC name is N-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-N-[[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-N-[[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide
PubChem CID159013810
Molecular FormulaC44H39F3N8O4S
Molecular Weight832.91 g/mol
Exact Mass832.28
IUPAC NameN-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-N-[[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide
SMILESCc1nc2ncccc2cc1C(=O)NCc1ccc(-c2cccnc2)c(C(F)(F)F)c1.Cc1nc2ncccc2cc1C(=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C23H17F3N4O.C21H22N4O3S/c1-14-19(11-16-4-3-9-28-21(16)30-14)22(31)29-12-15-6-7-18(17-5-2-8-27-13-17)20(10-15)23(24,25)26;1-15-19(13-17-3-2-8-22-20(17)24-15)21(26)23-14-16-4-6-18(7-5-16)25-9-11-29(27,28)12-10-25/h2-11,13H,12H2,1H3,(H,29,31);2-8,13H,9-12,14H2,1H3,(H,23,26)
InChIKeyJSVHFUMZJMILJA-UHFFFAOYSA-N
XLogP7.05
TPSA160.03 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.91
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4,4-Dimethyl-6-[2-[3-(methylsulfonylmethyl)-4-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one
CID 169080995
6-[5-Fluoro-2-[[5-(methylsulfonylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 170542189
(4-((3-Fluoro-4-methylphenyl)amino)-7-methyl-1,8-naphthyridin-3-yl)(thiomorpholino)methanone
CID 49660535
(4-((3,4-Dimethylphenyl)amino)-7-methyl-1,8-naphthyridin-3-yl)(thiomorpholino)methanone
CID 49660531
N-[[4-(4,4-difluoropiperidin-1-yl)-3-fluorophenyl]methyl]-2-methyl-1,8-naphthyridine-3-carboxamide
CID 46908198
N-[[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]methyl]-2-methyl-1,8-naphthyridine-3-carboxamide
CID 46908294
2-methyl-N-[[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide
CID 46908295
2-methyl-N-[[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide
CID 46909356
6-[4-[(6-aminopyridin-3-yl)methylcarbamoylamino]cyclohexyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 46917755
6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-(ethylamino)pyridine-3-carboxamide
CID 46918245
[1-(2,3-Difluoroanilino)isoquinolin-4-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 57410924
(1,1-Dioxo-1,4-thiazinan-4-yl)-[1-[3-(trifluoromethyl)anilino]isoquinolin-4-yl]methanone
CID 57410925

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-N-[[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide?
The IUPAC name of N-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-N-[[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide (CID 159013810) is N-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-N-[[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for N-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-N-[[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for N-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-N-[[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide is Cc1nc2ncccc2cc1C(=O)NCc1ccc(-c2cccnc2)c(C(F)(F)F)c1.Cc1nc2ncccc2cc1C(=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1.
What is the InChIKey of N-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-N-[[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide?
The InChIKey is JSVHFUMZJMILJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O.C21H22N4O3S/c1-14-19(11-16-4-3-9-28-21(16)30-14)22(31)29-12-15-6-7-18(17-5-2-8-27-13-17)20(10-15)23(24,25)26;1-15-19(13-17-3-2-8-22-20(17)24-15)21(26)23-14-16-4-6-18(7-5-16)25-9-11-29(27,28)12-10-25/h2-11,13H,12H2,1H3,(H,29,31);2-8,13H,9-12,14H2,1H3,(H,23,26).
What are the key properties of N-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-N-[[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide?
N-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-N-[[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide has a molecular weight of 832.91 g/mol, XLogP of 7.05, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-N-[[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 159013810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).