(3R)-N-[[2-(2-fluorophenoxy)-3-pyridinyl]methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

C19H20FN3O3S — CID 95193249

IUPAC(3R)-N-[[2-(2-fluorophenoxy)-3-pyridinyl]methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
SMILESCC1(C)SC[C@@H](C(=O)NCc2cccnc2Oc2ccccc2F)NC1=O
InChIInChI=1S/C19H20FN3O3S/c1-19(2)18(25)23-14(11-27-19)16(24)22-10-12-6-5-9-21-17(12)26-15-8-4-3-7-13(15)20/h3-9,14H,10-11H2,1-2H3,(H,22,24)(H,23,25)/t14-/m0/s1
InChIKeyJTWBRTUUZAXKAN-AWEZNQCLSA-N
MW389.45 g/mol
LogP2.64
Rot. Bonds5

About (3R)-N-[[2-(2-fluorophenoxy)-3-pyridinyl]methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

(3R)-N-[[2-(2-fluorophenoxy)-3-pyridinyl]methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide (PubChem CID 95193249) has the molecular formula C19H20FN3O3S and a molecular weight of 389.45 g/mol. Its IUPAC name is (3R)-N-[[2-(2-fluorophenoxy)-3-pyridinyl]methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[[2-(2-fluorophenoxy)-3-pyridinyl]methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
PubChem CID95193249
Molecular FormulaC19H20FN3O3S
Molecular Weight389.45 g/mol
Exact Mass389.12
IUPAC Name(3R)-N-[[2-(2-fluorophenoxy)-3-pyridinyl]methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
SMILESCC1(C)SC[C@@H](C(=O)NCc2cccnc2Oc2ccccc2F)NC1=O
InChIInChI=1S/C19H20FN3O3S/c1-19(2)18(25)23-14(11-27-19)16(24)22-10-12-6-5-9-21-17(12)26-15-8-4-3-7-13(15)20/h3-9,14H,10-11H2,1-2H3,(H,22,24)(H,23,25)/t14-/m0/s1
InChIKeyJTWBRTUUZAXKAN-AWEZNQCLSA-N
XLogP2.64
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-N-[[2-(2-fluorophenoxy)-3-pyridinyl]methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide with MolForge

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Related Compounds

(4R)-N-[[2-(2,4-difluorophenoxy)-3-pyridinyl]methyl]-2-oxo-1,3-oxazolidine-4-carboxamide
CID 95223374
(2S)-1-acetyl-N-[[2-(2-fluorophenoxy)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 42198821
(3S)-N-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
CID 125170958
N-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]-1,3-thiazolidine-4-carboxamide
CID 119852337
(2S)-N-[[2-(2-methoxyphenoxy)-3-pyridinyl]methyl]-2,3-dihydro-1H-indole-2-carboxamide
CID 56756996
N-[[2-(2,4-difluorophenoxy)-3-pyridinyl]methyl]pyrrolidine-3-carboxamide
CID 56757836
(3R)-6,6-dimethyl-5-oxo-N-(3-pyridin-3-yloxypropyl)thiomorpholine-3-carboxamide
CID 126442026
2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-N-[[2-(2-fluorophenoxy)-3-pyridinyl]methyl]acetamide
CID 56750367
(2R)-N-[[2-(2-fluorophenoxy)-3-pyridinyl]methyl]-2-pyrrol-1-ylpropanamide
CID 95197720
6,6-dimethyl-5-oxo-N-[2-(pyridine-3-carbonylamino)ethyl]thiomorpholine-3-carboxamide
CID 74245475
N-[[2-(2-fluorophenoxy)-3-pyridinyl]methyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide
CID 56752779
(2S)-5-oxo-N-[(2-phenoxy-3-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 25288592

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[2-(2-fluorophenoxy)-3-pyridinyl]methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide?
The IUPAC name of (3R)-N-[[2-(2-fluorophenoxy)-3-pyridinyl]methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide (CID 95193249) is (3R)-N-[[2-(2-fluorophenoxy)-3-pyridinyl]methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide.
What is the SMILES notation for (3R)-N-[[2-(2-fluorophenoxy)-3-pyridinyl]methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide?
The canonical SMILES for (3R)-N-[[2-(2-fluorophenoxy)-3-pyridinyl]methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide is CC1(C)SC[C@@H](C(=O)NCc2cccnc2Oc2ccccc2F)NC1=O.
What is the InChIKey of (3R)-N-[[2-(2-fluorophenoxy)-3-pyridinyl]methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide?
The InChIKey is JTWBRTUUZAXKAN-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20FN3O3S/c1-19(2)18(25)23-14(11-27-19)16(24)22-10-12-6-5-9-21-17(12)26-15-8-4-3-7-13(15)20/h3-9,14H,10-11H2,1-2H3,(H,22,24)(H,23,25)/t14-/m0/s1.
What are the key properties of (3R)-N-[[2-(2-fluorophenoxy)-3-pyridinyl]methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide?
(3R)-N-[[2-(2-fluorophenoxy)-3-pyridinyl]methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide has a molecular weight of 389.45 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[[2-(2-fluorophenoxy)-3-pyridinyl]methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide is sourced from PubChem (CID 95193249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).