4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-pyridin-3-yl-1,3-thiazole

C21H23N3O2S2 — CID 35042816

IUPAC4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-pyridin-3-yl-1,3-thiazole
SMILESC[C@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(-c3csc(-c4cccnc4)n3)c2)C1
InChIInChI=1S/C21H23N3O2S2/c1-15-9-16(2)13-24(12-15)28(25,26)19-7-3-5-17(10-19)20-14-27-21(23-20)18-6-4-8-22-11-18/h3-8,10-11,14-16H,9,12-13H2,1-2H3/t15-,16-/m0/s1
InChIKeyPSOCBIHFIPHJAY-HOTGVXAUSA-N
MW413.57 g/mol
LogP4.54
Rot. Bonds4

About 4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-pyridin-3-yl-1,3-thiazole

4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-pyridin-3-yl-1,3-thiazole (PubChem CID 35042816) has the molecular formula C21H23N3O2S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-pyridin-3-yl-1,3-thiazole.

Molecular Properties

Compound Name4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-pyridin-3-yl-1,3-thiazole
PubChem CID35042816
Molecular FormulaC21H23N3O2S2
Molecular Weight413.57 g/mol
Exact Mass413.12
IUPAC Name4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-pyridin-3-yl-1,3-thiazole
SMILESC[C@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(-c3csc(-c4cccnc4)n3)c2)C1
InChIInChI=1S/C21H23N3O2S2/c1-15-9-16(2)13-24(12-15)28(25,26)19-7-3-5-17(10-19)20-14-27-21(23-20)18-6-4-8-22-11-18/h3-8,10-11,14-16H,9,12-13H2,1-2H3/t15-,16-/m0/s1
InChIKeyPSOCBIHFIPHJAY-HOTGVXAUSA-N
XLogP4.54
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-pyridin-3-yl-1,3-thiazole?
The IUPAC name of 4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-pyridin-3-yl-1,3-thiazole (CID 35042816) is 4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-pyridin-3-yl-1,3-thiazole.
What is the SMILES notation for 4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-pyridin-3-yl-1,3-thiazole?
The canonical SMILES for 4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-pyridin-3-yl-1,3-thiazole is C[C@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(-c3csc(-c4cccnc4)n3)c2)C1.
What is the InChIKey of 4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-pyridin-3-yl-1,3-thiazole?
The InChIKey is PSOCBIHFIPHJAY-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H23N3O2S2/c1-15-9-16(2)13-24(12-15)28(25,26)19-7-3-5-17(10-19)20-14-27-21(23-20)18-6-4-8-22-11-18/h3-8,10-11,14-16H,9,12-13H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of 4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-pyridin-3-yl-1,3-thiazole?
4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-pyridin-3-yl-1,3-thiazole has a molecular weight of 413.57 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-pyridin-3-yl-1,3-thiazole is sourced from PubChem (CID 35042816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).