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

C22H24N2O2S2 — CID 7735634

IUPAC4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-phenyl-1,3-thiazole
SMILESC[C@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(-c3csc(-c4ccccc4)n3)c2)C1
InChIInChI=1S/C22H24N2O2S2/c1-16-11-17(2)14-24(13-16)28(25,26)20-10-6-9-19(12-20)21-15-27-22(23-21)18-7-4-3-5-8-18/h3-10,12,15-17H,11,13-14H2,1-2H3/t16-,17-/m0/s1
InChIKeyIYYXYVNPVRMPNY-IRXDYDNUSA-N
MW412.58 g/mol
LogP5.14
Rot. Bonds4

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

4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-phenyl-1,3-thiazole (PubChem CID 7735634) has the molecular formula C22H24N2O2S2 and a molecular weight of 412.58 g/mol. Its IUPAC name is 4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-phenyl-1,3-thiazole.

Molecular Properties

Compound Name4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-phenyl-1,3-thiazole
PubChem CID7735634
Molecular FormulaC22H24N2O2S2
Molecular Weight412.58 g/mol
Exact Mass412.13
IUPAC Name4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-phenyl-1,3-thiazole
SMILESC[C@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(-c3csc(-c4ccccc4)n3)c2)C1
InChIInChI=1S/C22H24N2O2S2/c1-16-11-17(2)14-24(13-16)28(25,26)20-10-6-9-19(12-20)21-15-27-22(23-21)18-7-4-3-5-8-18/h3-10,12,15-17H,11,13-14H2,1-2H3/t16-,17-/m0/s1
InChIKeyIYYXYVNPVRMPNY-IRXDYDNUSA-N
XLogP5.14
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.58
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-pyridin-3-yl-1,3-thiazole
CID 35042811
4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-pyridin-3-yl-1,3-thiazole
CID 35042816
2-phenyl-4-(3-piperidin-1-ylsulfonylphenyl)-1,3-thiazole
CID 1034342
(2R,6R)-2,6-dimethyl-4-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]sulfonylmorpholine
CID 35042804
N-[(3-chlorophenyl)methylideneamino]-4-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-amine
CID 4701488
ethyl 1-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]sulfonylpiperidine-4-carboxylate
CID 3761247
(3R,5R)-3,5-dimethyl-1-(4-phenylphenyl)sulfonylpiperidine
CID 902590
4-[(E)-[[4-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenol
CID 135607803
1-(3-chlorophenyl)sulfonyl-3,5-dimethylpiperidine
CID 18074509
4-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-methoxyethyl)-N-phenyl-1,3-thiazol-2-imine
CID 41003331
(3S,5S)-1-[3-(methoxymethyl)phenyl]sulfonyl-3,5-dimethylpiperidine
CID 95739230
4-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylmorpholine
CID 663895

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-phenyl-1,3-thiazole?
The IUPAC name of 4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-phenyl-1,3-thiazole (CID 7735634) is 4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-phenyl-1,3-thiazole.
What is the SMILES notation for 4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-phenyl-1,3-thiazole?
The canonical SMILES for 4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-phenyl-1,3-thiazole is C[C@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(-c3csc(-c4ccccc4)n3)c2)C1.
What is the InChIKey of 4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-phenyl-1,3-thiazole?
The InChIKey is IYYXYVNPVRMPNY-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H24N2O2S2/c1-16-11-17(2)14-24(13-16)28(25,26)20-10-6-9-19(12-20)21-15-27-22(23-21)18-7-4-3-5-8-18/h3-10,12,15-17H,11,13-14H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of 4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-phenyl-1,3-thiazole?
4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-phenyl-1,3-thiazole has a molecular weight of 412.58 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-phenyl-1,3-thiazole is sourced from PubChem (CID 7735634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).