(2R,5S)-5-[(3R)-3-ethoxypiperidine-1-carbonyl]-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one

C19H25FN2O3S — CID 97029521

IUPAC(2R,5S)-5-[(3R)-3-ethoxypiperidine-1-carbonyl]-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one
SMILESCCO[C@@H]1CCCN(C(=O)[C@H]2CS[C@H](Cc3ccccc3F)C(=O)N2)C1
InChIInChI=1S/C19H25FN2O3S/c1-2-25-14-7-5-9-22(11-14)19(24)16-12-26-17(18(23)21-16)10-13-6-3-4-8-15(13)20/h3-4,6,8,14,16-17H,2,5,7,9-12H2,1H3,(H,21,23)/t14-,16-,17-/m1/s1
InChIKeyCPNJUZDWKWEHPG-DJIMGWMZSA-N
MW380.49 g/mol
LogP2.00
Rot. Bonds5

About (2R,5S)-5-[(3R)-3-ethoxypiperidine-1-carbonyl]-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one

(2R,5S)-5-[(3R)-3-ethoxypiperidine-1-carbonyl]-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one (PubChem CID 97029521) has the molecular formula C19H25FN2O3S and a molecular weight of 380.49 g/mol. Its IUPAC name is (2R,5S)-5-[(3R)-3-ethoxypiperidine-1-carbonyl]-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one.

Molecular Properties

Compound Name(2R,5S)-5-[(3R)-3-ethoxypiperidine-1-carbonyl]-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one
PubChem CID97029521
Molecular FormulaC19H25FN2O3S
Molecular Weight380.49 g/mol
Exact Mass380.16
IUPAC Name(2R,5S)-5-[(3R)-3-ethoxypiperidine-1-carbonyl]-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one
SMILESCCO[C@@H]1CCCN(C(=O)[C@H]2CS[C@H](Cc3ccccc3F)C(=O)N2)C1
InChIInChI=1S/C19H25FN2O3S/c1-2-25-14-7-5-9-22(11-14)19(24)16-12-26-17(18(23)21-16)10-13-6-3-4-8-15(13)20/h3-4,6,8,14,16-17H,2,5,7,9-12H2,1H3,(H,21,23)/t14-,16-,17-/m1/s1
InChIKeyCPNJUZDWKWEHPG-DJIMGWMZSA-N
XLogP2.00
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5S)-5-[(3R)-3-ethoxypiperidine-1-carbonyl]-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one
CID 100855005
(2R,5R)-5-(4-cyclopentyloxypiperidine-1-carbonyl)-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one
CID 99792821
5-(4-aminopiperidine-1-carbonyl)-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one;hydrochloride
CID 119372916
(2S,5S)-2-[(2-fluorophenyl)methyl]-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]thiomorpholin-3-one
CID 51940687
(2R,5S)-2-[(2-fluorophenyl)methyl]-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]thiomorpholin-3-one
CID 51940686
(3S,6R)-6-[(2-fluorophenyl)methyl]-N-methoxy-5-oxothiomorpholine-3-carboxamide
CID 94014377
1-[3-[(2-fluorophenyl)methoxy]piperidin-1-yl]ethanone
CID 42656380
(2,3-difluorophenyl)-(3-ethoxypiperidin-1-yl)methanone
CID 62662335
(3R,6R)-6-[(2-fluorophenyl)methyl]-N-(3-methoxypropyl)-5-oxothiomorpholine-3-carboxamide
CID 36741881
(3R,6R)-6-[(2-fluorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-5-oxothiomorpholine-3-carboxamide
CID 32608934
6-[(2-fluorophenyl)methyl]-N-(1-hydroxypropan-2-yl)-5-oxothiomorpholine-3-carboxamide
CID 78856877
N-[(2S)-1-aminopropan-2-yl]-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 120505485

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[(3R)-3-ethoxypiperidine-1-carbonyl]-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one?
The IUPAC name of (2R,5S)-5-[(3R)-3-ethoxypiperidine-1-carbonyl]-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one (CID 97029521) is (2R,5S)-5-[(3R)-3-ethoxypiperidine-1-carbonyl]-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one.
What is the SMILES notation for (2R,5S)-5-[(3R)-3-ethoxypiperidine-1-carbonyl]-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one?
The canonical SMILES for (2R,5S)-5-[(3R)-3-ethoxypiperidine-1-carbonyl]-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one is CCO[C@@H]1CCCN(C(=O)[C@H]2CS[C@H](Cc3ccccc3F)C(=O)N2)C1.
What is the InChIKey of (2R,5S)-5-[(3R)-3-ethoxypiperidine-1-carbonyl]-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one?
The InChIKey is CPNJUZDWKWEHPG-DJIMGWMZSA-N. The full InChI is InChI=1S/C19H25FN2O3S/c1-2-25-14-7-5-9-22(11-14)19(24)16-12-26-17(18(23)21-16)10-13-6-3-4-8-15(13)20/h3-4,6,8,14,16-17H,2,5,7,9-12H2,1H3,(H,21,23)/t14-,16-,17-/m1/s1.
What are the key properties of (2R,5S)-5-[(3R)-3-ethoxypiperidine-1-carbonyl]-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one?
(2R,5S)-5-[(3R)-3-ethoxypiperidine-1-carbonyl]-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one has a molecular weight of 380.49 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[(3R)-3-ethoxypiperidine-1-carbonyl]-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one is sourced from PubChem (CID 97029521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).