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

C20H25FN4OS — CID 110217330

IUPAC1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-(2-methylpiperidin-1-yl)ethanone
SMILESCC1CCCCN1CC(=O)N1C[C@@H](c2ccc(F)cc2)[C@H](c2csnn2)C1
InChIInChI=1S/C20H25FN4OS/c1-14-4-2-3-9-24(14)12-20(26)25-10-17(15-5-7-16(21)8-6-15)18(11-25)19-13-27-23-22-19/h5-8,13-14,17-18H,2-4,9-12H2,1H3/t14?,17-,18+/m0/s1
InChIKeyOJYKZZLTTOYSOY-CXRLMVSZSA-N
MW388.51 g/mol
LogP3.26
Rot. Bonds4

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

1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-(2-methylpiperidin-1-yl)ethanone (PubChem CID 110217330) has the molecular formula C20H25FN4OS and a molecular weight of 388.51 g/mol. Its IUPAC name is 1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-(2-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-(2-methylpiperidin-1-yl)ethanone
PubChem CID110217330
Molecular FormulaC20H25FN4OS
Molecular Weight388.51 g/mol
Exact Mass388.17
IUPAC Name1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-(2-methylpiperidin-1-yl)ethanone
SMILESCC1CCCCN1CC(=O)N1C[C@@H](c2ccc(F)cc2)[C@H](c2csnn2)C1
InChIInChI=1S/C20H25FN4OS/c1-14-4-2-3-9-24(14)12-20(26)25-10-17(15-5-7-16(21)8-6-15)18(11-25)19-13-27-23-22-19/h5-8,13-14,17-18H,2-4,9-12H2,1H3/t14?,17-,18+/m0/s1
InChIKeyOJYKZZLTTOYSOY-CXRLMVSZSA-N
XLogP3.26
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2S,3S)-2,3-dimethylpiperidin-1-yl]-1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone
CID 124976796
1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-(3-methylpiperidin-1-yl)ethanone
CID 110217331
2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 46956142
1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone
CID 46956144
2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-1-piperidin-1-ylethanone;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171670816
1-(2,6-dimethylmorpholin-4-yl)-2-[(3R,4S)-3-(4-methylphenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 171666947
ethyl 4-[2-[(3R,4S)-3-(4-methylphenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate;hydrochloride
CID 171666944
2-(3-hydroxypiperidin-1-yl)-1-[(3R,4S)-3-(3-methoxyphenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone
CID 110216339
3-[(2S)-2-(4-fluorophenyl)piperidin-1-yl]propanamide
CID 95715360
3-[(2S)-2-(4-fluorophenyl)piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 95894518
ethyl 1-[2-[2-(4-fluorophenyl)pyrrolidin-1-yl]acetyl]piperidine-4-carboxylate
CID 47019473
(3S,4R)-1-[2-[cyclopentyl(methyl)amino]acetyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70726235

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-(2-methylpiperidin-1-yl)ethanone?
The IUPAC name of 1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-(2-methylpiperidin-1-yl)ethanone (CID 110217330) is 1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-(2-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-(2-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-(2-methylpiperidin-1-yl)ethanone is CC1CCCCN1CC(=O)N1C[C@@H](c2ccc(F)cc2)[C@H](c2csnn2)C1.
What is the InChIKey of 1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-(2-methylpiperidin-1-yl)ethanone?
The InChIKey is OJYKZZLTTOYSOY-CXRLMVSZSA-N. The full InChI is InChI=1S/C20H25FN4OS/c1-14-4-2-3-9-24(14)12-20(26)25-10-17(15-5-7-16(21)8-6-15)18(11-25)19-13-27-23-22-19/h5-8,13-14,17-18H,2-4,9-12H2,1H3/t14?,17-,18+/m0/s1.
What are the key properties of 1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-(2-methylpiperidin-1-yl)ethanone?
1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-(2-methylpiperidin-1-yl)ethanone has a molecular weight of 388.51 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-(2-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 110217330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).