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

C20H25FN4OS — CID 110217331

IUPAC1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-(3-methylpiperidin-1-yl)ethanone
SMILESCC1CCCN(CC(=O)N2C[C@@H](c3ccc(F)cc3)[C@H](c3csnn3)C2)C1
InChIInChI=1S/C20H25FN4OS/c1-14-3-2-8-24(9-14)12-20(26)25-10-17(15-4-6-16(21)7-5-15)18(11-25)19-13-27-23-22-19/h4-7,13-14,17-18H,2-3,8-12H2,1H3/t14?,17-,18+/m0/s1
InChIKeyFBCKMAABBGCLJQ-CXRLMVSZSA-N
MW388.51 g/mol
LogP3.12
Rot. Bonds4

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

1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-(3-methylpiperidin-1-yl)ethanone (PubChem CID 110217331) 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-(3-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-(3-methylpiperidin-1-yl)ethanone
PubChem CID110217331
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-(3-methylpiperidin-1-yl)ethanone
SMILESCC1CCCN(CC(=O)N2C[C@@H](c3ccc(F)cc3)[C@H](c3csnn3)C2)C1
InChIInChI=1S/C20H25FN4OS/c1-14-3-2-8-24(9-14)12-20(26)25-10-17(15-4-6-16(21)7-5-15)18(11-25)19-13-27-23-22-19/h4-7,13-14,17-18H,2-3,8-12H2,1H3/t14?,17-,18+/m0/s1
InChIKeyFBCKMAABBGCLJQ-CXRLMVSZSA-N
XLogP3.12
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 ≤ 53.12
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-(2-methylpiperidin-1-yl)ethanone
CID 110217330
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
2-(3-hydroxypiperidin-1-yl)-1-[(3R,4S)-3-(3-methoxyphenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]ethanone
CID 110216339
ethyl 4-[2-[(3R,4S)-3-(4-methylphenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate;hydrochloride
CID 171666944
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(3-methylpiperidin-1-yl)acetamide
CID 24593653
1-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-[(3S)-3-(thiadiazol-4-yl)piperidin-1-yl]ethanone
CID 92573883
1-[2-(3-methylpiperidin-1-yl)acetyl]piperidin-4-one
CID 43229392
(4-fluorophenyl)-(3-methylpiperidin-1-yl)methanone
CID 3113489
2-(4-fluorophenyl)-1-(3-methylpiperidin-1-yl)ethanone
CID 2915380

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-(3-methylpiperidin-1-yl)ethanone?
The IUPAC name of 1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-(3-methylpiperidin-1-yl)ethanone (CID 110217331) is 1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-(3-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-(3-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-(3-methylpiperidin-1-yl)ethanone is CC1CCCN(CC(=O)N2C[C@@H](c3ccc(F)cc3)[C@H](c3csnn3)C2)C1.
What is the InChIKey of 1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-(3-methylpiperidin-1-yl)ethanone?
The InChIKey is FBCKMAABBGCLJQ-CXRLMVSZSA-N. The full InChI is InChI=1S/C20H25FN4OS/c1-14-3-2-8-24(9-14)12-20(26)25-10-17(15-4-6-16(21)7-5-15)18(11-25)19-13-27-23-22-19/h4-7,13-14,17-18H,2-3,8-12H2,1H3/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-(3-methylpiperidin-1-yl)ethanone?
1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-(3-methylpiperidin-1-yl)ethanone has a molecular weight of 388.51 g/mol, XLogP of 3.12, 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-(3-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 110217331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).