(3R,6R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide

C23H23FN4O3S — CID 36653674

IUPAC(3R,6R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
SMILESCc1c(NC(=O)[C@@H]2CS[C@H](Cc3ccccc3F)C(=O)N2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H23FN4O3S/c1-14-20(23(31)28(27(14)2)16-9-4-3-5-10-16)26-21(29)18-13-32-19(22(30)25-18)12-15-8-6-7-11-17(15)24/h3-11,18-19H,12-13H2,1-2H3,(H,25,30)(H,26,29)/t18-,19+/m0/s1
InChIKeyIRIVFISNRQAIEK-RBUKOAKNSA-N
MW454.53 g/mol
LogP2.40
Rot. Bonds5

About (3R,6R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide

(3R,6R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide (PubChem CID 36653674) has the molecular formula C23H23FN4O3S and a molecular weight of 454.53 g/mol. Its IUPAC name is (3R,6R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide.

Molecular Properties

Compound Name(3R,6R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
PubChem CID36653674
Molecular FormulaC23H23FN4O3S
Molecular Weight454.53 g/mol
Exact Mass454.15
IUPAC Name(3R,6R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
SMILESCc1c(NC(=O)[C@@H]2CS[C@H](Cc3ccccc3F)C(=O)N2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H23FN4O3S/c1-14-20(23(31)28(27(14)2)16-9-4-3-5-10-16)26-21(29)18-13-32-19(22(30)25-18)12-15-8-6-7-11-17(15)24/h3-11,18-19H,12-13H2,1-2H3,(H,25,30)(H,26,29)/t18-,19+/m0/s1
InChIKeyIRIVFISNRQAIEK-RBUKOAKNSA-N
XLogP2.40
TPSA85.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-2-carboxamide
CID 119669112
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
6-[(2-fluorophenyl)methyl]-N-(1-hydroxypropan-2-yl)-5-oxothiomorpholine-3-carboxamide
CID 78856877
6-[(2-fluorophenyl)methyl]-5-oxo-N-(2-piperazin-1-ylethyl)thiomorpholine-3-carboxamide
CID 119444906
N-[(2S)-1-aminopropan-2-yl]-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 120505485
(3S,6R)-6-[(2-fluorophenyl)methyl]-5-oxo-N-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]thiomorpholine-3-carboxamide
CID 52533798
(3S,6S)-N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 100850418
6-[(2-fluorophenyl)methyl]-5-oxo-N-(pyrrolidin-2-ylmethyl)thiomorpholine-3-carboxamide;hydrochloride
CID 119509884
(3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]thiomorpholine-3-carboxamide
CID 51725639

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide?
The IUPAC name of (3R,6R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide (CID 36653674) is (3R,6R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide.
What is the SMILES notation for (3R,6R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide?
The canonical SMILES for (3R,6R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide is Cc1c(NC(=O)[C@@H]2CS[C@H](Cc3ccccc3F)C(=O)N2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of (3R,6R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide?
The InChIKey is IRIVFISNRQAIEK-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H23FN4O3S/c1-14-20(23(31)28(27(14)2)16-9-4-3-5-10-16)26-21(29)18-13-32-19(22(30)25-18)12-15-8-6-7-11-17(15)24/h3-11,18-19H,12-13H2,1-2H3,(H,25,30)(H,26,29)/t18-,19+/m0/s1.
What are the key properties of (3R,6R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide?
(3R,6R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide has a molecular weight of 454.53 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide is sourced from PubChem (CID 36653674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).