[(2S,4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone

C19H27FN4OS — CID 141413532

IUPAC[(2S,4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone
SMILESO=C([C@@H]1C[C@H](N2CCN(c3ccc(F)cc3)CC2)CN1)N1CCSCC1
InChIInChI=1S/C19H27FN4OS/c20-15-1-3-16(4-2-15)22-5-7-23(8-6-22)17-13-18(21-14-17)19(25)24-9-11-26-12-10-24/h1-4,17-18,21H,5-14H2/t17-,18-/m0/s1
InChIKeyWGHFKUGCCAFPFW-ROUUACIJSA-N
MW378.52 g/mol
LogP1.25
Rot. Bonds3

About [(2S,4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone

[(2S,4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone (PubChem CID 141413532) has the molecular formula C19H27FN4OS and a molecular weight of 378.52 g/mol. Its IUPAC name is [(2S,4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[(2S,4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone
PubChem CID141413532
Molecular FormulaC19H27FN4OS
Molecular Weight378.52 g/mol
Exact Mass378.19
IUPAC Name[(2S,4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone
SMILESO=C([C@@H]1C[C@H](N2CCN(c3ccc(F)cc3)CC2)CN1)N1CCSCC1
InChIInChI=1S/C19H27FN4OS/c20-15-1-3-16(4-2-15)22-5-7-23(8-6-22)17-13-18(21-14-17)19(25)24-9-11-26-12-10-24/h1-4,17-18,21H,5-14H2/t17-,18-/m0/s1
InChIKeyWGHFKUGCCAFPFW-ROUUACIJSA-N
XLogP1.25
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S,4S)-4-[4-(5-fluoro-1-methylbenzimidazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
CID 67506705
[(2S,4S)-4-[4-(2-chlorophenyl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;dihydrochloride
CID 67506436
[4-(4-fluorophenyl)piperazin-1-yl]-[(2S,4S)-4-methoxypyrrolidin-2-yl]methanone;dihydrochloride
CID 128980314
[4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
CID 22028937
[(2S,4S)-4-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;trihydrochloride
CID 67506395
[(2S,4S)-4-[4-(4-bromoisoquinolin-1-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
CID 67507386
2-[5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]isoindole-1,3-dione
CID 22028905
[(2S,4S)-4-[4-(N-methylanilino)piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
CID 67507419
[4-(4-fluorophenyl)piperazin-1-yl]-piperidin-2-ylmethanone;dihydrochloride
CID 119827491
5-chloro-6-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid;trihydrochloride
CID 67506869
[(2S,4S)-4-[4-(4-chloroanilino)piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
CID 67507555
[(2S,4S)-4-(4-pyrimidin-2-ylpiperidin-1-yl)pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;dihydrochloride
CID 67506731

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [(2S,4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone (CID 141413532) is [(2S,4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [(2S,4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [(2S,4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone is O=C([C@@H]1C[C@H](N2CCN(c3ccc(F)cc3)CC2)CN1)N1CCSCC1.
What is the InChIKey of [(2S,4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is WGHFKUGCCAFPFW-ROUUACIJSA-N. The full InChI is InChI=1S/C19H27FN4OS/c20-15-1-3-16(4-2-15)22-5-7-23(8-6-22)17-13-18(21-14-17)19(25)24-9-11-26-12-10-24/h1-4,17-18,21H,5-14H2/t17-,18-/m0/s1.
What are the key properties of [(2S,4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone?
[(2S,4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 378.52 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 141413532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).