5-[4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-thiadiazole

C23H27FN4O3S2 — CID 24994968

IUPAC5-[4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-thiadiazole
SMILESCC(C)c1nsc(N2CCC(COc3ccc(-c4ccc(S(C)(=O)=O)cc4F)nc3)CC2)n1
InChIInChI=1S/C23H27FN4O3S2/c1-15(2)22-26-23(32-27-22)28-10-8-16(9-11-28)14-31-17-4-7-21(25-13-17)19-6-5-18(12-20(19)24)33(3,29)30/h4-7,12-13,15-16H,8-11,14H2,1-3H3
InChIKeyPYOFOWFJDKEJGM-UHFFFAOYSA-N
MW490.63 g/mol
LogP4.56
Rot. Bonds7

About 5-[4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-thiadiazole

5-[4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-thiadiazole (PubChem CID 24994968) has the molecular formula C23H27FN4O3S2 and a molecular weight of 490.63 g/mol. Its IUPAC name is 5-[4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-thiadiazole
PubChem CID24994968
Molecular FormulaC23H27FN4O3S2
Molecular Weight490.63 g/mol
Exact Mass490.15
IUPAC Name5-[4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-thiadiazole
SMILESCC(C)c1nsc(N2CCC(COc3ccc(-c4ccc(S(C)(=O)=O)cc4F)nc3)CC2)n1
InChIInChI=1S/C23H27FN4O3S2/c1-15(2)22-26-23(32-27-22)28-10-8-16(9-11-28)14-31-17-4-7-21(25-13-17)19-6-5-18(12-20(19)24)33(3,29)30/h4-7,12-13,15-16H,8-11,14H2,1-3H3
InChIKeyPYOFOWFJDKEJGM-UHFFFAOYSA-N
XLogP4.56
TPSA85.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-thiadiazole?
The IUPAC name of 5-[4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-thiadiazole (CID 24994968) is 5-[4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-thiadiazole.
What is the SMILES notation for 5-[4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-thiadiazole?
The canonical SMILES for 5-[4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-thiadiazole is CC(C)c1nsc(N2CCC(COc3ccc(-c4ccc(S(C)(=O)=O)cc4F)nc3)CC2)n1.
What is the InChIKey of 5-[4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-thiadiazole?
The InChIKey is PYOFOWFJDKEJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O3S2/c1-15(2)22-26-23(32-27-22)28-10-8-16(9-11-28)14-31-17-4-7-21(25-13-17)19-6-5-18(12-20(19)24)33(3,29)30/h4-7,12-13,15-16H,8-11,14H2,1-3H3.
What are the key properties of 5-[4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-thiadiazole?
5-[4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-thiadiazole has a molecular weight of 490.63 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-thiadiazole is sourced from PubChem (CID 24994968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).