5-[[4-[[(2R)-4,4-dimethyl-2-phenylpiperidin-1-yl]methyl]-2,5-difluorophenyl]sulfonylmethyl]-1,2,4-thiadiazole

C23H25F2N3O2S2 — CID 157410926

IUPAC5-[[4-[[(2R)-4,4-dimethyl-2-phenylpiperidin-1-yl]methyl]-2,5-difluorophenyl]sulfonylmethyl]-1,2,4-thiadiazole
SMILESCC1(C)CCN(Cc2cc(F)c(S(=O)(=O)Cc3ncns3)cc2F)[C@@H](c2ccccc2)C1
InChIInChI=1S/C23H25F2N3O2S2/c1-23(2)8-9-28(20(12-23)16-6-4-3-5-7-16)13-17-10-19(25)21(11-18(17)24)32(29,30)14-22-26-15-27-31-22/h3-7,10-11,15,20H,8-9,12-14H2,1-2H3/t20-/m1/s1
InChIKeyMQDQTTIKOHJJAJ-HXUWFJFHSA-N
MW477.60 g/mol
LogP5.15
Rot. Bonds6

About 5-[[4-[[(2R)-4,4-dimethyl-2-phenylpiperidin-1-yl]methyl]-2,5-difluorophenyl]sulfonylmethyl]-1,2,4-thiadiazole

5-[[4-[[(2R)-4,4-dimethyl-2-phenylpiperidin-1-yl]methyl]-2,5-difluorophenyl]sulfonylmethyl]-1,2,4-thiadiazole (PubChem CID 157410926) has the molecular formula C23H25F2N3O2S2 and a molecular weight of 477.60 g/mol. Its IUPAC name is 5-[[4-[[(2R)-4,4-dimethyl-2-phenylpiperidin-1-yl]methyl]-2,5-difluorophenyl]sulfonylmethyl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[[4-[[(2R)-4,4-dimethyl-2-phenylpiperidin-1-yl]methyl]-2,5-difluorophenyl]sulfonylmethyl]-1,2,4-thiadiazole
PubChem CID157410926
Molecular FormulaC23H25F2N3O2S2
Molecular Weight477.60 g/mol
Exact Mass477.14
IUPAC Name5-[[4-[[(2R)-4,4-dimethyl-2-phenylpiperidin-1-yl]methyl]-2,5-difluorophenyl]sulfonylmethyl]-1,2,4-thiadiazole
SMILESCC1(C)CCN(Cc2cc(F)c(S(=O)(=O)Cc3ncns3)cc2F)[C@@H](c2ccccc2)C1
InChIInChI=1S/C23H25F2N3O2S2/c1-23(2)8-9-28(20(12-23)16-6-4-3-5-7-16)13-17-10-19(25)21(11-18(17)24)32(29,30)14-22-26-15-27-31-22/h3-7,10-11,15,20H,8-9,12-14H2,1-2H3/t20-/m1/s1
InChIKeyMQDQTTIKOHJJAJ-HXUWFJFHSA-N
XLogP5.15
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.60
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[(2R)-4,4-dimethyl-2-phenylpiperidin-1-yl]methyl]-2,5-difluorophenyl]sulfonylmethyl]-1,2,4-thiadiazole?
The IUPAC name of 5-[[4-[[(2R)-4,4-dimethyl-2-phenylpiperidin-1-yl]methyl]-2,5-difluorophenyl]sulfonylmethyl]-1,2,4-thiadiazole (CID 157410926) is 5-[[4-[[(2R)-4,4-dimethyl-2-phenylpiperidin-1-yl]methyl]-2,5-difluorophenyl]sulfonylmethyl]-1,2,4-thiadiazole.
What is the SMILES notation for 5-[[4-[[(2R)-4,4-dimethyl-2-phenylpiperidin-1-yl]methyl]-2,5-difluorophenyl]sulfonylmethyl]-1,2,4-thiadiazole?
The canonical SMILES for 5-[[4-[[(2R)-4,4-dimethyl-2-phenylpiperidin-1-yl]methyl]-2,5-difluorophenyl]sulfonylmethyl]-1,2,4-thiadiazole is CC1(C)CCN(Cc2cc(F)c(S(=O)(=O)Cc3ncns3)cc2F)[C@@H](c2ccccc2)C1.
What is the InChIKey of 5-[[4-[[(2R)-4,4-dimethyl-2-phenylpiperidin-1-yl]methyl]-2,5-difluorophenyl]sulfonylmethyl]-1,2,4-thiadiazole?
The InChIKey is MQDQTTIKOHJJAJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H25F2N3O2S2/c1-23(2)8-9-28(20(12-23)16-6-4-3-5-7-16)13-17-10-19(25)21(11-18(17)24)32(29,30)14-22-26-15-27-31-22/h3-7,10-11,15,20H,8-9,12-14H2,1-2H3/t20-/m1/s1.
What are the key properties of 5-[[4-[[(2R)-4,4-dimethyl-2-phenylpiperidin-1-yl]methyl]-2,5-difluorophenyl]sulfonylmethyl]-1,2,4-thiadiazole?
5-[[4-[[(2R)-4,4-dimethyl-2-phenylpiperidin-1-yl]methyl]-2,5-difluorophenyl]sulfonylmethyl]-1,2,4-thiadiazole has a molecular weight of 477.60 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[(2R)-4,4-dimethyl-2-phenylpiperidin-1-yl]methyl]-2,5-difluorophenyl]sulfonylmethyl]-1,2,4-thiadiazole is sourced from PubChem (CID 157410926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).