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

C21H27FN4OS — CID 46956546

IUPAC2-(2-ethylpiperidin-1-yl)-1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone
SMILESCCC1CCCCN1CC(=O)N1C[C@@H](c2ccc(F)cc2)[C@H](c2csnn2)C1
InChIInChI=1S/C21H27FN4OS/c1-2-17-5-3-4-10-25(17)13-21(27)26-11-18(15-6-8-16(22)9-7-15)19(12-26)20-14-28-24-23-20/h6-9,14,17-19H,2-5,10-13H2,1H3/t17?,18-,19+/m0/s1
InChIKeyMOCJEIJGQSQJSH-JLMCIHFGSA-N
MW402.54 g/mol
LogP3.65
Rot. Bonds5

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

2-(2-ethylpiperidin-1-yl)-1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone (PubChem CID 46956546) has the molecular formula C21H27FN4OS and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-(2-ethylpiperidin-1-yl)-1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-ethylpiperidin-1-yl)-1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone
PubChem CID46956546
Molecular FormulaC21H27FN4OS
Molecular Weight402.54 g/mol
Exact Mass402.19
IUPAC Name2-(2-ethylpiperidin-1-yl)-1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone
SMILESCCC1CCCCN1CC(=O)N1C[C@@H](c2ccc(F)cc2)[C@H](c2csnn2)C1
InChIInChI=1S/C21H27FN4OS/c1-2-17-5-3-4-10-25(17)13-21(27)26-11-18(15-6-8-16(22)9-7-15)19(12-26)20-14-28-24-23-20/h6-9,14,17-19H,2-5,10-13H2,1H3/t17?,18-,19+/m0/s1
InChIKeyMOCJEIJGQSQJSH-JLMCIHFGSA-N
XLogP3.65
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylpiperidin-1-yl)-1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2-ethylpiperidin-1-yl)-1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone (CID 46956546) is 2-(2-ethylpiperidin-1-yl)-1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-ethylpiperidin-1-yl)-1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2-ethylpiperidin-1-yl)-1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone is CCC1CCCCN1CC(=O)N1C[C@@H](c2ccc(F)cc2)[C@H](c2csnn2)C1.
What is the InChIKey of 2-(2-ethylpiperidin-1-yl)-1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is MOCJEIJGQSQJSH-JLMCIHFGSA-N. The full InChI is InChI=1S/C21H27FN4OS/c1-2-17-5-3-4-10-25(17)13-21(27)26-11-18(15-6-8-16(22)9-7-15)19(12-26)20-14-28-24-23-20/h6-9,14,17-19H,2-5,10-13H2,1H3/t17?,18-,19+/m0/s1.
What are the key properties of 2-(2-ethylpiperidin-1-yl)-1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone?
2-(2-ethylpiperidin-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 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylpiperidin-1-yl)-1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 46956546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).