2-[(2S,3S)-2,3-dimethylpiperidin-1-yl]-1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone

C21H27FN4OS — CID 124976796

IUPAC2-[(2S,3S)-2,3-dimethylpiperidin-1-yl]-1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone
SMILESC[C@H]1CCCN(CC(=O)N2C[C@@H](c3ccc(F)cc3)[C@H](c3csnn3)C2)[C@H]1C
InChIInChI=1S/C21H27FN4OS/c1-14-4-3-9-25(15(14)2)12-21(27)26-10-18(16-5-7-17(22)8-6-16)19(11-26)20-13-28-24-23-20/h5-8,13-15,18-19H,3-4,9-12H2,1-2H3/t14-,15-,18-,19+/m0/s1
InChIKeyLHZUQDZNUSSQCI-STEAMIEHSA-N
MW402.54 g/mol
LogP3.51
Rot. Bonds4

About 2-[(2S,3S)-2,3-dimethylpiperidin-1-yl]-1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone

2-[(2S,3S)-2,3-dimethylpiperidin-1-yl]-1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone (PubChem CID 124976796) has the molecular formula C21H27FN4OS and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-[(2S,3S)-2,3-dimethylpiperidin-1-yl]-1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(2S,3S)-2,3-dimethylpiperidin-1-yl]-1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone
PubChem CID124976796
Molecular FormulaC21H27FN4OS
Molecular Weight402.54 g/mol
Exact Mass402.19
IUPAC Name2-[(2S,3S)-2,3-dimethylpiperidin-1-yl]-1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone
SMILESC[C@H]1CCCN(CC(=O)N2C[C@@H](c3ccc(F)cc3)[C@H](c3csnn3)C2)[C@H]1C
InChIInChI=1S/C21H27FN4OS/c1-14-4-3-9-25(15(14)2)12-21(27)26-10-18(16-5-7-17(22)8-6-16)19(11-26)20-13-28-24-23-20/h5-8,13-15,18-19H,3-4,9-12H2,1-2H3/t14-,15-,18-,19+/m0/s1
InChIKeyLHZUQDZNUSSQCI-STEAMIEHSA-N
XLogP3.51
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-2,3-dimethylpiperidin-1-yl]-1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[(2S,3S)-2,3-dimethylpiperidin-1-yl]-1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone (CID 124976796) is 2-[(2S,3S)-2,3-dimethylpiperidin-1-yl]-1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[(2S,3S)-2,3-dimethylpiperidin-1-yl]-1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[(2S,3S)-2,3-dimethylpiperidin-1-yl]-1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone is C[C@H]1CCCN(CC(=O)N2C[C@@H](c3ccc(F)cc3)[C@H](c3csnn3)C2)[C@H]1C.
What is the InChIKey of 2-[(2S,3S)-2,3-dimethylpiperidin-1-yl]-1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is LHZUQDZNUSSQCI-STEAMIEHSA-N. The full InChI is InChI=1S/C21H27FN4OS/c1-14-4-3-9-25(15(14)2)12-21(27)26-10-18(16-5-7-17(22)8-6-16)19(11-26)20-13-28-24-23-20/h5-8,13-15,18-19H,3-4,9-12H2,1-2H3/t14-,15-,18-,19+/m0/s1.
What are the key properties of 2-[(2S,3S)-2,3-dimethylpiperidin-1-yl]-1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone?
2-[(2S,3S)-2,3-dimethylpiperidin-1-yl]-1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 402.54 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-2,3-dimethylpiperidin-1-yl]-1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 124976796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).