3-[1-(1,1-dihydroxy-1,4-thiazinan-4-yl)-3-methylbutan-2-yl]-6-(8-fluoronaphthalen-2-yl)-1H-pyridin-2-one

C24H29FN2O3S — CID 137477600

IUPAC3-[1-(1,1-dihydroxy-1,4-thiazinan-4-yl)-3-methylbutan-2-yl]-6-(8-fluoronaphthalen-2-yl)-1H-pyridin-2-one
SMILESCC(C)C(CN1CCS(O)(O)CC1)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIInChI=1S/C24H29FN2O3S/c1-16(2)21(15-27-10-12-31(29,30)13-11-27)19-8-9-23(26-24(19)28)18-7-6-17-4-3-5-22(25)20(17)14-18/h3-9,14,16,21,29-30H,10-13,15H2,1-2H3,(H,26,28)
InChIKeyXGPCAVYOTIJSKG-UHFFFAOYSA-N
MW444.57 g/mol
LogP5.14
Rot. Bonds5

About 3-[1-(1,1-dihydroxy-1,4-thiazinan-4-yl)-3-methylbutan-2-yl]-6-(8-fluoronaphthalen-2-yl)-1H-pyridin-2-one

3-[1-(1,1-dihydroxy-1,4-thiazinan-4-yl)-3-methylbutan-2-yl]-6-(8-fluoronaphthalen-2-yl)-1H-pyridin-2-one (PubChem CID 137477600) has the molecular formula C24H29FN2O3S and a molecular weight of 444.57 g/mol. Its IUPAC name is 3-[1-(1,1-dihydroxy-1,4-thiazinan-4-yl)-3-methylbutan-2-yl]-6-(8-fluoronaphthalen-2-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[1-(1,1-dihydroxy-1,4-thiazinan-4-yl)-3-methylbutan-2-yl]-6-(8-fluoronaphthalen-2-yl)-1H-pyridin-2-one
PubChem CID137477600
Molecular FormulaC24H29FN2O3S
Molecular Weight444.57 g/mol
Exact Mass444.19
IUPAC Name3-[1-(1,1-dihydroxy-1,4-thiazinan-4-yl)-3-methylbutan-2-yl]-6-(8-fluoronaphthalen-2-yl)-1H-pyridin-2-one
SMILESCC(C)C(CN1CCS(O)(O)CC1)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIInChI=1S/C24H29FN2O3S/c1-16(2)21(15-27-10-12-31(29,30)13-11-27)19-8-9-23(26-24(19)28)18-7-6-17-4-3-5-22(25)20(17)14-18/h3-9,14,16,21,29-30H,10-13,15H2,1-2H3,(H,26,28)
InChIKeyXGPCAVYOTIJSKG-UHFFFAOYSA-N
XLogP5.14
TPSA76.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.57
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,1-dihydroxy-1,4-thiazinan-4-yl)-3-methylbutan-2-yl]-6-(8-fluoronaphthalen-2-yl)-1H-pyridin-2-one?
The IUPAC name of 3-[1-(1,1-dihydroxy-1,4-thiazinan-4-yl)-3-methylbutan-2-yl]-6-(8-fluoronaphthalen-2-yl)-1H-pyridin-2-one (CID 137477600) is 3-[1-(1,1-dihydroxy-1,4-thiazinan-4-yl)-3-methylbutan-2-yl]-6-(8-fluoronaphthalen-2-yl)-1H-pyridin-2-one.
What is the SMILES notation for 3-[1-(1,1-dihydroxy-1,4-thiazinan-4-yl)-3-methylbutan-2-yl]-6-(8-fluoronaphthalen-2-yl)-1H-pyridin-2-one?
The canonical SMILES for 3-[1-(1,1-dihydroxy-1,4-thiazinan-4-yl)-3-methylbutan-2-yl]-6-(8-fluoronaphthalen-2-yl)-1H-pyridin-2-one is CC(C)C(CN1CCS(O)(O)CC1)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O.
What is the InChIKey of 3-[1-(1,1-dihydroxy-1,4-thiazinan-4-yl)-3-methylbutan-2-yl]-6-(8-fluoronaphthalen-2-yl)-1H-pyridin-2-one?
The InChIKey is XGPCAVYOTIJSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O3S/c1-16(2)21(15-27-10-12-31(29,30)13-11-27)19-8-9-23(26-24(19)28)18-7-6-17-4-3-5-22(25)20(17)14-18/h3-9,14,16,21,29-30H,10-13,15H2,1-2H3,(H,26,28).
What are the key properties of 3-[1-(1,1-dihydroxy-1,4-thiazinan-4-yl)-3-methylbutan-2-yl]-6-(8-fluoronaphthalen-2-yl)-1H-pyridin-2-one?
3-[1-(1,1-dihydroxy-1,4-thiazinan-4-yl)-3-methylbutan-2-yl]-6-(8-fluoronaphthalen-2-yl)-1H-pyridin-2-one has a molecular weight of 444.57 g/mol, XLogP of 5.14, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,1-dihydroxy-1,4-thiazinan-4-yl)-3-methylbutan-2-yl]-6-(8-fluoronaphthalen-2-yl)-1H-pyridin-2-one is sourced from PubChem (CID 137477600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).