(2S,5S)-2-[(2-fluorophenyl)methyl]-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]thiomorpholin-3-one

C22H25FN4O2S — CID 51940687

IUPAC(2S,5S)-2-[(2-fluorophenyl)methyl]-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]thiomorpholin-3-one
SMILESO=C1N[C@@H](C(=O)N2CCN(Cc3ccncc3)CC2)CS[C@H]1Cc1ccccc1F
InChIInChI=1S/C22H25FN4O2S/c23-18-4-2-1-3-17(18)13-20-21(28)25-19(15-30-20)22(29)27-11-9-26(10-12-27)14-16-5-7-24-8-6-16/h1-8,19-20H,9-15H2,(H,25,28)/t19-,20+/m1/s1
InChIKeyXOUVRXOLIIZPFC-UXHICEINSA-N
MW428.53 g/mol
LogP1.71
Rot. Bonds5

About (2S,5S)-2-[(2-fluorophenyl)methyl]-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]thiomorpholin-3-one

(2S,5S)-2-[(2-fluorophenyl)methyl]-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]thiomorpholin-3-one (PubChem CID 51940687) has the molecular formula C22H25FN4O2S and a molecular weight of 428.53 g/mol. Its IUPAC name is (2S,5S)-2-[(2-fluorophenyl)methyl]-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]thiomorpholin-3-one.

Molecular Properties

Compound Name(2S,5S)-2-[(2-fluorophenyl)methyl]-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]thiomorpholin-3-one
PubChem CID51940687
Molecular FormulaC22H25FN4O2S
Molecular Weight428.53 g/mol
Exact Mass428.17
IUPAC Name(2S,5S)-2-[(2-fluorophenyl)methyl]-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]thiomorpholin-3-one
SMILESO=C1N[C@@H](C(=O)N2CCN(Cc3ccncc3)CC2)CS[C@H]1Cc1ccccc1F
InChIInChI=1S/C22H25FN4O2S/c23-18-4-2-1-3-17(18)13-20-21(28)25-19(15-30-20)22(29)27-11-9-26(10-12-27)14-16-5-7-24-8-6-16/h1-8,19-20H,9-15H2,(H,25,28)/t19-,20+/m1/s1
InChIKeyXOUVRXOLIIZPFC-UXHICEINSA-N
XLogP1.71
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,5S)-2-[(2-fluorophenyl)methyl]-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]thiomorpholin-3-one
CID 51940686
5-(4-aminopiperidine-1-carbonyl)-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one;hydrochloride
CID 119372916
(2R,5R)-5-(4-cyclopentyloxypiperidine-1-carbonyl)-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one
CID 99792821
2-(2-fluorophenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 110709172
(2S,5S)-5-[(3R)-3-ethoxypiperidine-1-carbonyl]-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one
CID 100855005
(2R,5S)-5-[(3R)-3-ethoxypiperidine-1-carbonyl]-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one
CID 97029521
(3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]thiomorpholine-3-carboxamide
CID 51725639
N-[(2-fluorophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide
CID 38946457
(3R,6R)-6-[(2-fluorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-5-oxothiomorpholine-3-carboxamide
CID 32608934
(3S,6R)-6-[(2-fluorophenyl)methyl]-N-methoxy-5-oxothiomorpholine-3-carboxamide
CID 94014377
[4-(pyridin-4-ylmethyl)piperazin-1-yl]-(1,3-thiazolidin-4-yl)methanone
CID 60937367
6-[(2-fluorophenyl)methyl]-5-oxo-N-phenylmethoxythiomorpholine-3-carboxamide
CID 42946181

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-[(2-fluorophenyl)methyl]-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]thiomorpholin-3-one?
The IUPAC name of (2S,5S)-2-[(2-fluorophenyl)methyl]-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]thiomorpholin-3-one (CID 51940687) is (2S,5S)-2-[(2-fluorophenyl)methyl]-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]thiomorpholin-3-one.
What is the SMILES notation for (2S,5S)-2-[(2-fluorophenyl)methyl]-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]thiomorpholin-3-one?
The canonical SMILES for (2S,5S)-2-[(2-fluorophenyl)methyl]-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]thiomorpholin-3-one is O=C1N[C@@H](C(=O)N2CCN(Cc3ccncc3)CC2)CS[C@H]1Cc1ccccc1F.
What is the InChIKey of (2S,5S)-2-[(2-fluorophenyl)methyl]-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]thiomorpholin-3-one?
The InChIKey is XOUVRXOLIIZPFC-UXHICEINSA-N. The full InChI is InChI=1S/C22H25FN4O2S/c23-18-4-2-1-3-17(18)13-20-21(28)25-19(15-30-20)22(29)27-11-9-26(10-12-27)14-16-5-7-24-8-6-16/h1-8,19-20H,9-15H2,(H,25,28)/t19-,20+/m1/s1.
What are the key properties of (2S,5S)-2-[(2-fluorophenyl)methyl]-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]thiomorpholin-3-one?
(2S,5S)-2-[(2-fluorophenyl)methyl]-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]thiomorpholin-3-one has a molecular weight of 428.53 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-[(2-fluorophenyl)methyl]-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]thiomorpholin-3-one is sourced from PubChem (CID 51940687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).