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

C23H25FN4O3S2 — CID 158619655

IUPAC5-[[(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
SMILESC[C@@H]1CCN([C@H]2CCOc3cc(S(=O)(=O)Cc4ncns4)c(F)cc32)[C@H](c2ccccn2)C1
InChIInChI=1S/C23H25FN4O3S2/c1-15-5-8-28(20(10-15)18-4-2-3-7-25-18)19-6-9-31-21-12-22(17(24)11-16(19)21)33(29,30)13-23-26-14-27-32-23/h2-4,7,11-12,14-15,19-20H,5-6,8-10,13H2,1H3/t15-,19+,20+/m1/s1
InChIKeyHXVLAETXRVVSFX-XPGWFJOJSA-N
MW488.61 g/mol
LogP4.34
Rot. Bonds5

About 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

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 (PubChem CID 158619655) has the molecular formula C23H25FN4O3S2 and a molecular weight of 488.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[(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
PubChem CID158619655
Molecular FormulaC23H25FN4O3S2
Molecular Weight488.61 g/mol
Exact Mass488.14
IUPAC Name5-[[(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
SMILESC[C@@H]1CCN([C@H]2CCOc3cc(S(=O)(=O)Cc4ncns4)c(F)cc32)[C@H](c2ccccn2)C1
InChIInChI=1S/C23H25FN4O3S2/c1-15-5-8-28(20(10-15)18-4-2-3-7-25-18)19-6-9-31-21-12-22(17(24)11-16(19)21)33(29,30)13-23-26-14-27-32-23/h2-4,7,11-12,14-15,19-20H,5-6,8-10,13H2,1H3/t15-,19+,20+/m1/s1
InChIKeyHXVLAETXRVVSFX-XPGWFJOJSA-N
XLogP4.34
TPSA85.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

(4S)-6-fluoro-4-[(2R,4S)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 138393286
(4S)-6-fluoro-4-[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 155518443
(4S)-6-fluoro-4-[(2R,4S)-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 155536553
(4S)-6-fluoro-N-pyrimidin-4-yl-4-[(2R,4S)-2-pyrimidin-4-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-7-sulfonamide
CID 155537263
US10239869, Example 63
CID 126650292
US10239869, Example 65
CID 126650516
US10239869, Example 64
CID 126668895
US10239869, Example 66
CID 135193612
5-[4-[[6-(2-Fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-thiadiazole
CID 24994968
[3-Fluoro-4-[5-[[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-methyl-methylidene-oxo-lambda6-sulfane
CID 88944721
(4S)-4-[2-(5-fluoropyridin-2-yl)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 126668523
N-[(Z)-1-[2-[3-ethylsulfonyl-5-[2-(2-methylsulfanylethoxy)phenyl]-2-pyridinyl]-1,5-dimethylimidazol-4-yl]-3,3,3-trifluoroprop-1-en-2-yl]methanimine
CID 132226808

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1CCN([C@H]2CCOc3cc(S(=O)(=O)Cc4ncns4)c(F)cc32)[C@H](c2ccccn2)C1.
What is the InChIKey of 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?
The InChIKey is HXVLAETXRVVSFX-XPGWFJOJSA-N. The full InChI is InChI=1S/C23H25FN4O3S2/c1-15-5-8-28(20(10-15)18-4-2-3-7-25-18)19-6-9-31-21-12-22(17(24)11-16(19)21)33(29,30)13-23-26-14-27-32-23/h2-4,7,11-12,14-15,19-20H,5-6,8-10,13H2,1H3/t15-,19+,20+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 488.61 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158619655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).