(2R,5R)-5-(4-cyclopentyloxypiperidine-1-carbonyl)-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one

C22H29FN2O3S — CID 99792821

IUPAC(2R,5R)-5-(4-cyclopentyloxypiperidine-1-carbonyl)-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one
SMILESO=C1N[C@H](C(=O)N2CCC(OC3CCCC3)CC2)CS[C@@H]1Cc1ccccc1F
InChIInChI=1S/C22H29FN2O3S/c23-18-8-4-1-5-15(18)13-20-21(26)24-19(14-29-20)22(27)25-11-9-17(10-12-25)28-16-6-2-3-7-16/h1,4-5,8,16-17,19-20H,2-3,6-7,9-14H2,(H,24,26)/t19-,20+/m0/s1
InChIKeyDSSFQLFCSHXPLI-VQTJNVASSA-N
MW420.55 g/mol
LogP2.92
Rot. Bonds5

About (2R,5R)-5-(4-cyclopentyloxypiperidine-1-carbonyl)-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one

(2R,5R)-5-(4-cyclopentyloxypiperidine-1-carbonyl)-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one (PubChem CID 99792821) has the molecular formula C22H29FN2O3S and a molecular weight of 420.55 g/mol. Its IUPAC name is (2R,5R)-5-(4-cyclopentyloxypiperidine-1-carbonyl)-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one.

Molecular Properties

Compound Name(2R,5R)-5-(4-cyclopentyloxypiperidine-1-carbonyl)-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one
PubChem CID99792821
Molecular FormulaC22H29FN2O3S
Molecular Weight420.55 g/mol
Exact Mass420.19
IUPAC Name(2R,5R)-5-(4-cyclopentyloxypiperidine-1-carbonyl)-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one
SMILESO=C1N[C@H](C(=O)N2CCC(OC3CCCC3)CC2)CS[C@@H]1Cc1ccccc1F
InChIInChI=1S/C22H29FN2O3S/c23-18-8-4-1-5-15(18)13-20-21(26)24-19(14-29-20)22(27)25-11-9-17(10-12-25)28-16-6-2-3-7-16/h1,4-5,8,16-17,19-20H,2-3,6-7,9-14H2,(H,24,26)/t19-,20+/m0/s1
InChIKeyDSSFQLFCSHXPLI-VQTJNVASSA-N
XLogP2.92
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-aminopiperidine-1-carbonyl)-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one;hydrochloride
CID 119372916
(2R,5S)-5-[(3R)-3-ethoxypiperidine-1-carbonyl]-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one
CID 97029521
(2S,5S)-5-[(3R)-3-ethoxypiperidine-1-carbonyl]-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one
CID 100855005
(2R,5S)-2-[(2-fluorophenyl)methyl]-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]thiomorpholin-3-one
CID 51940686
(2S,5S)-2-[(2-fluorophenyl)methyl]-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]thiomorpholin-3-one
CID 51940687
(3S,6R)-6-[(2-fluorophenyl)methyl]-N-methoxy-5-oxothiomorpholine-3-carboxamide
CID 94014377
(3R,6R)-6-[(2-fluorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-5-oxothiomorpholine-3-carboxamide
CID 32608934
6-[(2-fluorophenyl)methyl]-5-oxo-N-(2-piperazin-1-ylethyl)thiomorpholine-3-carboxamide
CID 119444906
6-[(2-fluorophenyl)methyl]-5-oxo-N-phenylmethoxythiomorpholine-3-carboxamide
CID 42946181
(3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-quinolin-2-ylthiomorpholine-3-carboxamide
CID 94636001
(3R,6R)-6-[(2-fluorophenyl)methyl]-N-(3-methoxypropyl)-5-oxothiomorpholine-3-carboxamide
CID 36741881
6-[(2-fluorophenyl)methyl]-5-oxo-N-(pyrrolidin-2-ylmethyl)thiomorpholine-3-carboxamide;hydrochloride
CID 119509884

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-(4-cyclopentyloxypiperidine-1-carbonyl)-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one?
The IUPAC name of (2R,5R)-5-(4-cyclopentyloxypiperidine-1-carbonyl)-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one (CID 99792821) is (2R,5R)-5-(4-cyclopentyloxypiperidine-1-carbonyl)-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one.
What is the SMILES notation for (2R,5R)-5-(4-cyclopentyloxypiperidine-1-carbonyl)-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one?
The canonical SMILES for (2R,5R)-5-(4-cyclopentyloxypiperidine-1-carbonyl)-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one is O=C1N[C@H](C(=O)N2CCC(OC3CCCC3)CC2)CS[C@@H]1Cc1ccccc1F.
What is the InChIKey of (2R,5R)-5-(4-cyclopentyloxypiperidine-1-carbonyl)-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one?
The InChIKey is DSSFQLFCSHXPLI-VQTJNVASSA-N. The full InChI is InChI=1S/C22H29FN2O3S/c23-18-8-4-1-5-15(18)13-20-21(26)24-19(14-29-20)22(27)25-11-9-17(10-12-25)28-16-6-2-3-7-16/h1,4-5,8,16-17,19-20H,2-3,6-7,9-14H2,(H,24,26)/t19-,20+/m0/s1.
What are the key properties of (2R,5R)-5-(4-cyclopentyloxypiperidine-1-carbonyl)-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one?
(2R,5R)-5-(4-cyclopentyloxypiperidine-1-carbonyl)-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one has a molecular weight of 420.55 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-5-(4-cyclopentyloxypiperidine-1-carbonyl)-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one is sourced from PubChem (CID 99792821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).