(3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]thiomorpholine-3-carboxamide

C23H23FN4O2S — CID 51725639

IUPAC(3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]thiomorpholine-3-carboxamide
SMILESO=C(NCc1ccccc1Cn1cccn1)[C@@H]1CS[C@@H](Cc2ccccc2F)C(=O)N1
InChIInChI=1S/C23H23FN4O2S/c24-19-9-4-3-6-16(19)12-21-23(30)27-20(15-31-21)22(29)25-13-17-7-1-2-8-18(17)14-28-11-5-10-26-28/h1-11,20-21H,12-15H2,(H,25,29)(H,27,30)/t20-,21-/m0/s1
InChIKeyWDGAYMXZRVOJAE-SFTDATJTSA-N
MW438.53 g/mol
LogP2.53
Rot. Bonds7

About (3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]thiomorpholine-3-carboxamide

(3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]thiomorpholine-3-carboxamide (PubChem CID 51725639) has the molecular formula C23H23FN4O2S and a molecular weight of 438.53 g/mol. Its IUPAC name is (3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]thiomorpholine-3-carboxamide.

Molecular Properties

Compound Name(3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]thiomorpholine-3-carboxamide
PubChem CID51725639
Molecular FormulaC23H23FN4O2S
Molecular Weight438.53 g/mol
Exact Mass438.15
IUPAC Name(3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]thiomorpholine-3-carboxamide
SMILESO=C(NCc1ccccc1Cn1cccn1)[C@@H]1CS[C@@H](Cc2ccccc2F)C(=O)N1
InChIInChI=1S/C23H23FN4O2S/c24-19-9-4-3-6-16(19)12-21-23(30)27-20(15-31-21)22(29)25-13-17-7-1-2-8-18(17)14-28-11-5-10-26-28/h1-11,20-21H,12-15H2,(H,25,29)(H,27,30)/t20-,21-/m0/s1
InChIKeyWDGAYMXZRVOJAE-SFTDATJTSA-N
XLogP2.53
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(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
(3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-(2-thiophen-2-ylethyl)thiomorpholine-3-carboxamide
CID 39975151
6-[(2-fluorophenyl)methyl]-5-oxo-N-(pyrrolidin-2-ylmethyl)thiomorpholine-3-carboxamide;hydrochloride
CID 119509884
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
6-[(2-fluorophenyl)methyl]-5-oxo-N-phenylmethoxythiomorpholine-3-carboxamide
CID 42946181
(3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)thiomorpholine-3-carboxamide
CID 52536128
(2S,5S)-2-[(2-fluorophenyl)methyl]-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]thiomorpholin-3-one
CID 51940687

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]thiomorpholine-3-carboxamide?
The IUPAC name of (3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]thiomorpholine-3-carboxamide (CID 51725639) is (3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]thiomorpholine-3-carboxamide.
What is the SMILES notation for (3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]thiomorpholine-3-carboxamide?
The canonical SMILES for (3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]thiomorpholine-3-carboxamide is O=C(NCc1ccccc1Cn1cccn1)[C@@H]1CS[C@@H](Cc2ccccc2F)C(=O)N1.
What is the InChIKey of (3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]thiomorpholine-3-carboxamide?
The InChIKey is WDGAYMXZRVOJAE-SFTDATJTSA-N. The full InChI is InChI=1S/C23H23FN4O2S/c24-19-9-4-3-6-16(19)12-21-23(30)27-20(15-31-21)22(29)25-13-17-7-1-2-8-18(17)14-28-11-5-10-26-28/h1-11,20-21H,12-15H2,(H,25,29)(H,27,30)/t20-,21-/m0/s1.
What are the key properties of (3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]thiomorpholine-3-carboxamide?
(3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]thiomorpholine-3-carboxamide has a molecular weight of 438.53 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]thiomorpholine-3-carboxamide is sourced from PubChem (CID 51725639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).