5-[[(4S)-4-[(2S,4R)-2-phenyl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole

C24H24F3N3O3S2 — CID 159072197

IUPAC5-[[(4S)-4-[(2S,4R)-2-phenyl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole
SMILESO=S(=O)(Cc1ncns1)c1ccc2c(c1)OCC[C@@H]2N1CC[C@@H](C(F)(F)F)C[C@H]1c1ccccc1
InChIInChI=1S/C24H24F3N3O3S2/c25-24(26,27)17-8-10-30(21(12-17)16-4-2-1-3-5-16)20-9-11-33-22-13-18(6-7-19(20)22)35(31,32)14-23-28-15-29-34-23/h1-7,13,15,17,20-21H,8-12,14H2/t17-,20+,21+/m1/s1
InChIKeyJZUKHTOXELHDNK-QMMLZNLJSA-N
MW523.60 g/mol
LogP5.35
Rot. Bonds5

About 5-[[(4S)-4-[(2S,4R)-2-phenyl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole

5-[[(4S)-4-[(2S,4R)-2-phenyl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole (PubChem CID 159072197) has the molecular formula C24H24F3N3O3S2 and a molecular weight of 523.60 g/mol. Its IUPAC name is 5-[[(4S)-4-[(2S,4R)-2-phenyl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[[(4S)-4-[(2S,4R)-2-phenyl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole
PubChem CID159072197
Molecular FormulaC24H24F3N3O3S2
Molecular Weight523.60 g/mol
Exact Mass523.12
IUPAC Name5-[[(4S)-4-[(2S,4R)-2-phenyl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole
SMILESO=S(=O)(Cc1ncns1)c1ccc2c(c1)OCC[C@@H]2N1CC[C@@H](C(F)(F)F)C[C@H]1c1ccccc1
InChIInChI=1S/C24H24F3N3O3S2/c25-24(26,27)17-8-10-30(21(12-17)16-4-2-1-3-5-16)20-9-11-33-22-13-18(6-7-19(20)22)35(31,32)14-23-28-15-29-34-23/h1-7,13,15,17,20-21H,8-12,14H2/t17-,20+,21+/m1/s1
InChIKeyJZUKHTOXELHDNK-QMMLZNLJSA-N
XLogP5.35
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.60
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[(4R)-4-[(2S,4R)-4-(fluoromethyl)-2-(4-fluorophenyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole
CID 158370711
5-[[(4R)-6-fluoro-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole
CID 159869257
(4S)-4-[(2R,4S)-2-(2-aminopyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 155148289
(4S)-4-[(2S)-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 155148203
6-fluoro-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 135352252
(4S)-4-[(2S)-4,4-difluoro-2-phenylpiperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2S)-4,4-difluoro-2-phenylpiperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2R)-4,4-difluoro-2-phenylpiperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2R)-4,4-difluoro-2-phenylpiperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2S,4R)-2-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2S,4R)-2-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 162055912
5-[[(4S)-6-fluoro-4-[(2S,4R)-4-methyl-2-pyridin-2-ylpiperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole
CID 158619655
(4S)-4-[(2R,4R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 155148138
(4R)-4-[(4R)-4-(difluoromethyl)-2-(4-fluorophenyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 163982481
4-[(2R,4S)-4-cyano-2-(4-fluorophenyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 135284066
(4R)-4-[(2R,4S)-4-(difluoromethyl)-2-(4-fluorophenyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 135352203
(4R)-4-[(2S,4R)-2-(4-fluorophenyl)-4-[(methylideneamino)methyl]piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 145285571

Frequently Asked Questions

What is the IUPAC name of 5-[[(4S)-4-[(2S,4R)-2-phenyl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole?
The IUPAC name of 5-[[(4S)-4-[(2S,4R)-2-phenyl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole (CID 159072197) is 5-[[(4S)-4-[(2S,4R)-2-phenyl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole.
What is the SMILES notation for 5-[[(4S)-4-[(2S,4R)-2-phenyl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole?
The canonical SMILES for 5-[[(4S)-4-[(2S,4R)-2-phenyl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole is O=S(=O)(Cc1ncns1)c1ccc2c(c1)OCC[C@@H]2N1CC[C@@H](C(F)(F)F)C[C@H]1c1ccccc1.
What is the InChIKey of 5-[[(4S)-4-[(2S,4R)-2-phenyl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole?
The InChIKey is JZUKHTOXELHDNK-QMMLZNLJSA-N. The full InChI is InChI=1S/C24H24F3N3O3S2/c25-24(26,27)17-8-10-30(21(12-17)16-4-2-1-3-5-16)20-9-11-33-22-13-18(6-7-19(20)22)35(31,32)14-23-28-15-29-34-23/h1-7,13,15,17,20-21H,8-12,14H2/t17-,20+,21+/m1/s1.
What are the key properties of 5-[[(4S)-4-[(2S,4R)-2-phenyl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole?
5-[[(4S)-4-[(2S,4R)-2-phenyl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole has a molecular weight of 523.60 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4S)-4-[(2S,4R)-2-phenyl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole is sourced from PubChem (CID 159072197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).