N-[[2-[6-(1,1-dioxo-1,3-thiazinan-3-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3-methylsulfonylbenzamide

C27H27N5O5S2 — CID 176665279

IUPACN-[[2-[6-(1,1-dioxo-1,3-thiazinan-3-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3-methylsulfonylbenzamide
SMILESCc1ccc(C(=O)NCc2cc3nc(-c4cccc(N5CCCS(=O)(=O)C5)n4)ccc3cn2)cc1S(C)(=O)=O
InChIInChI=1S/C27H27N5O5S2/c1-18-7-8-19(13-25(18)38(2,34)35)27(33)29-16-21-14-24-20(15-28-21)9-10-23(30-24)22-5-3-6-26(31-22)32-11-4-12-39(36,37)17-32/h3,5-10,13-15H,4,11-12,16-17H2,1-2H3,(H,29,33)
InChIKeyWEPSKYHRPYAISJ-UHFFFAOYSA-N
MW565.68 g/mol
LogP2.92
Rot. Bonds6

About N-[[2-[6-(1,1-dioxo-1,3-thiazinan-3-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3-methylsulfonylbenzamide

N-[[2-[6-(1,1-dioxo-1,3-thiazinan-3-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3-methylsulfonylbenzamide (PubChem CID 176665279) has the molecular formula C27H27N5O5S2 and a molecular weight of 565.68 g/mol. Its IUPAC name is N-[[2-[6-(1,1-dioxo-1,3-thiazinan-3-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[[2-[6-(1,1-dioxo-1,3-thiazinan-3-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3-methylsulfonylbenzamide
PubChem CID176665279
Molecular FormulaC27H27N5O5S2
Molecular Weight565.68 g/mol
Exact Mass565.15
IUPAC NameN-[[2-[6-(1,1-dioxo-1,3-thiazinan-3-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3-methylsulfonylbenzamide
SMILESCc1ccc(C(=O)NCc2cc3nc(-c4cccc(N5CCCS(=O)(=O)C5)n4)ccc3cn2)cc1S(C)(=O)=O
InChIInChI=1S/C27H27N5O5S2/c1-18-7-8-19(13-25(18)38(2,34)35)27(33)29-16-21-14-24-20(15-28-21)9-10-23(30-24)22-5-3-6-26(31-22)32-11-4-12-39(36,37)17-32/h3,5-10,13-15H,4,11-12,16-17H2,1-2H3,(H,29,33)
InChIKeyWEPSKYHRPYAISJ-UHFFFAOYSA-N
XLogP2.92
TPSA139.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.68
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-methyl-3-methylsulfonyl-N-[[2-[6-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]benzamide
CID 176665280
N-[[2-[6-[(3S,5R)-4-(2-hydroxyethyl)-3,5-dimethylpiperidin-1-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3-methylsulfonylbenzamide
CID 176665510
N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-formyl-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3-methylsulfonylbenzamide;molecular hydrogen
CID 176665222
N-[[2-[6-[(3aR,7aR)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-chloro-3-methylsulfonylbenzamide
CID 170544789
(2R)-N-[[2-[6-(azetidin-1-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170545008
CID 176665731
CID 176665731
4-ethyl-N-[[2-(6-fluoro-2-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide
CID 176665328
N-[[2-[6-(4,7-diazaspiro[2.5]octan-7-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3-methylsulfanylbenzamide
CID 176665359
N-[[2-[6-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5-methylsulfonylpyridine-3-carboxamide
CID 176666755
3-methyl-1,2-oxazole;5-methylsulfonyl-N-[[2-(6-pyrrolidin-1-yl-2-pyridinyl)-1,6-naphthyridin-7-yl]methyl]pyridine-3-carboxamide;molecular hydrogen
CID 176666569
N-[[2-[6-[(3S,5R)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3-[(S)-methylsulfinyl]benzamide
CID 176665609
N-[[2-[6-[(3S,4R)-4-hydroxy-3-methylpiperidin-1-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,3-dimethyl-5-methylsulfonylbenzamide
CID 176665431

Frequently Asked Questions

What is the IUPAC name of N-[[2-[6-(1,1-dioxo-1,3-thiazinan-3-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3-methylsulfonylbenzamide?
The IUPAC name of N-[[2-[6-(1,1-dioxo-1,3-thiazinan-3-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3-methylsulfonylbenzamide (CID 176665279) is N-[[2-[6-(1,1-dioxo-1,3-thiazinan-3-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3-methylsulfonylbenzamide.
What is the SMILES notation for N-[[2-[6-(1,1-dioxo-1,3-thiazinan-3-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3-methylsulfonylbenzamide?
The canonical SMILES for N-[[2-[6-(1,1-dioxo-1,3-thiazinan-3-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3-methylsulfonylbenzamide is Cc1ccc(C(=O)NCc2cc3nc(-c4cccc(N5CCCS(=O)(=O)C5)n4)ccc3cn2)cc1S(C)(=O)=O.
What is the InChIKey of N-[[2-[6-(1,1-dioxo-1,3-thiazinan-3-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3-methylsulfonylbenzamide?
The InChIKey is WEPSKYHRPYAISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O5S2/c1-18-7-8-19(13-25(18)38(2,34)35)27(33)29-16-21-14-24-20(15-28-21)9-10-23(30-24)22-5-3-6-26(31-22)32-11-4-12-39(36,37)17-32/h3,5-10,13-15H,4,11-12,16-17H2,1-2H3,(H,29,33).
What are the key properties of N-[[2-[6-(1,1-dioxo-1,3-thiazinan-3-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3-methylsulfonylbenzamide?
N-[[2-[6-(1,1-dioxo-1,3-thiazinan-3-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3-methylsulfonylbenzamide has a molecular weight of 565.68 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[6-(1,1-dioxo-1,3-thiazinan-3-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3-methylsulfonylbenzamide is sourced from PubChem (CID 176665279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).