N-(1,1-dioxothian-4-yl)-2-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-3-methylbutanamide

C25H27FN2O4S — CID 137477950

IUPACN-(1,1-dioxothian-4-yl)-2-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-3-methylbutanamide
SMILESCC(C)C(C(=O)NC1CCS(=O)(=O)CC1)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIInChI=1S/C25H27FN2O4S/c1-15(2)23(25(30)27-18-10-12-33(31,32)13-11-18)19-8-9-22(28-24(19)29)17-7-6-16-4-3-5-21(26)20(16)14-17/h3-9,14-15,18,23H,10-13H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyFKFZFOJZYLJIAU-UHFFFAOYSA-N
MW470.57 g/mol
LogP3.77
Rot. Bonds5

About N-(1,1-dioxothian-4-yl)-2-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-3-methylbutanamide

N-(1,1-dioxothian-4-yl)-2-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-3-methylbutanamide (PubChem CID 137477950) has the molecular formula C25H27FN2O4S and a molecular weight of 470.57 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-2-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-(1,1-dioxothian-4-yl)-2-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-3-methylbutanamide
PubChem CID137477950
Molecular FormulaC25H27FN2O4S
Molecular Weight470.57 g/mol
Exact Mass470.17
IUPAC NameN-(1,1-dioxothian-4-yl)-2-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-3-methylbutanamide
SMILESCC(C)C(C(=O)NC1CCS(=O)(=O)CC1)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIInChI=1S/C25H27FN2O4S/c1-15(2)23(25(30)27-18-10-12-33(31,32)13-11-18)19-8-9-22(28-24(19)29)17-7-6-16-4-3-5-21(26)20(16)14-17/h3-9,14-15,18,23H,10-13H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyFKFZFOJZYLJIAU-UHFFFAOYSA-N
XLogP3.77
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-4-yl)-2-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-3-methylbutanamide?
The IUPAC name of N-(1,1-dioxothian-4-yl)-2-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-3-methylbutanamide (CID 137477950) is N-(1,1-dioxothian-4-yl)-2-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-3-methylbutanamide.
What is the SMILES notation for N-(1,1-dioxothian-4-yl)-2-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-3-methylbutanamide?
The canonical SMILES for N-(1,1-dioxothian-4-yl)-2-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-3-methylbutanamide is CC(C)C(C(=O)NC1CCS(=O)(=O)CC1)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O.
What is the InChIKey of N-(1,1-dioxothian-4-yl)-2-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-3-methylbutanamide?
The InChIKey is FKFZFOJZYLJIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O4S/c1-15(2)23(25(30)27-18-10-12-33(31,32)13-11-18)19-8-9-22(28-24(19)29)17-7-6-16-4-3-5-21(26)20(16)14-17/h3-9,14-15,18,23H,10-13H2,1-2H3,(H,27,30)(H,28,29).
What are the key properties of N-(1,1-dioxothian-4-yl)-2-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-3-methylbutanamide?
N-(1,1-dioxothian-4-yl)-2-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-3-methylbutanamide has a molecular weight of 470.57 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-4-yl)-2-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-3-methylbutanamide is sourced from PubChem (CID 137477950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).