(3S,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-[3-(2-pyridin-2-ylethynyl)phenyl]thiomorpholine-3-carboxamide

C25H20FN3O2S — CID 95568926

IUPAC(3S,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-[3-(2-pyridin-2-ylethynyl)phenyl]thiomorpholine-3-carboxamide
SMILESO=C1N[C@@H](C(=O)Nc2cccc(C#Cc3ccccn3)c2)CS[C@H]1Cc1ccccc1F
InChIInChI=1S/C25H20FN3O2S/c26-21-10-2-1-7-18(21)15-23-25(31)29-22(16-32-23)24(30)28-20-9-5-6-17(14-20)11-12-19-8-3-4-13-27-19/h1-10,13-14,22-23H,15-16H2,(H,28,30)(H,29,31)/t22-,23+/m1/s1
InChIKeyCWLSFHPZQJZSNI-PKTZIBPZSA-N
MW445.52 g/mol
LogP3.40
Rot. Bonds4

About (3S,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-[3-(2-pyridin-2-ylethynyl)phenyl]thiomorpholine-3-carboxamide

(3S,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-[3-(2-pyridin-2-ylethynyl)phenyl]thiomorpholine-3-carboxamide (PubChem CID 95568926) has the molecular formula C25H20FN3O2S and a molecular weight of 445.52 g/mol. Its IUPAC name is (3S,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-[3-(2-pyridin-2-ylethynyl)phenyl]thiomorpholine-3-carboxamide.

Molecular Properties

Compound Name(3S,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-[3-(2-pyridin-2-ylethynyl)phenyl]thiomorpholine-3-carboxamide
PubChem CID95568926
Molecular FormulaC25H20FN3O2S
Molecular Weight445.52 g/mol
Exact Mass445.13
IUPAC Name(3S,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-[3-(2-pyridin-2-ylethynyl)phenyl]thiomorpholine-3-carboxamide
SMILESO=C1N[C@@H](C(=O)Nc2cccc(C#Cc3ccccn3)c2)CS[C@H]1Cc1ccccc1F
InChIInChI=1S/C25H20FN3O2S/c26-21-10-2-1-7-18(21)15-23-25(31)29-22(16-32-23)24(30)28-20-9-5-6-17(14-20)11-12-19-8-3-4-13-27-19/h1-10,13-14,22-23H,15-16H2,(H,28,30)(H,29,31)/t22-,23+/m1/s1
InChIKeyCWLSFHPZQJZSNI-PKTZIBPZSA-N
XLogP3.40
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 72547733
N-(4-((1R,3R,4S,5S)-3-amino-5-methyl-4-(methylthio)cyclohexyl)pyridin-3-yl)-6-(2,6-difluorophenyl)-5-fluoropicolinamide
CID 72547965
N-[3-[[4-(cyclohexylcarbamoyl)piperidin-1-yl]methyl]phenyl]-5-fluoropyridine-2-carboxamide
CID 72703426
(2~{S})-1-[(4-fluorophenyl)methylsulfonyl]-~{N}-[(2~{S})-3-(4-fluorophenyl)-1-oxidanylidene-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-2-carboxamide
CID 169192343
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CID 3243704
N-{2-[4-(4-Fluorophenyl)piperazin-1-YL]-2-(pyridin-3-YL)ethyl}-N'-(2-phenylethyl)ethanediamide
CID 16017471
N-{2-[4-(2-Fluorophenyl)piperazin-1-YL]-2-(pyridin-3-YL)ethyl}-N'-(2-phenylethyl)ethanediamide
CID 16017503
N-[2-(4-Benzylpiperazin-1-YL)-2-(pyridin-3-YL)ethyl]-N'-(4-fluorophenyl)ethanediamide
CID 16017579
N-[2-(4-Benzylpiperazin-1-YL)-2-(pyridin-3-YL)ethyl]-N'-(3-fluorophenyl)ethanediamide
CID 16017597
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CID 71460579

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-[3-(2-pyridin-2-ylethynyl)phenyl]thiomorpholine-3-carboxamide?
The IUPAC name of (3S,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-[3-(2-pyridin-2-ylethynyl)phenyl]thiomorpholine-3-carboxamide (CID 95568926) is (3S,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-[3-(2-pyridin-2-ylethynyl)phenyl]thiomorpholine-3-carboxamide.
What is the SMILES notation for (3S,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-[3-(2-pyridin-2-ylethynyl)phenyl]thiomorpholine-3-carboxamide?
The canonical SMILES for (3S,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-[3-(2-pyridin-2-ylethynyl)phenyl]thiomorpholine-3-carboxamide is O=C1N[C@@H](C(=O)Nc2cccc(C#Cc3ccccn3)c2)CS[C@H]1Cc1ccccc1F.
What is the InChIKey of (3S,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-[3-(2-pyridin-2-ylethynyl)phenyl]thiomorpholine-3-carboxamide?
The InChIKey is CWLSFHPZQJZSNI-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H20FN3O2S/c26-21-10-2-1-7-18(21)15-23-25(31)29-22(16-32-23)24(30)28-20-9-5-6-17(14-20)11-12-19-8-3-4-13-27-19/h1-10,13-14,22-23H,15-16H2,(H,28,30)(H,29,31)/t22-,23+/m1/s1.
What are the key properties of (3S,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-[3-(2-pyridin-2-ylethynyl)phenyl]thiomorpholine-3-carboxamide?
(3S,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-[3-(2-pyridin-2-ylethynyl)phenyl]thiomorpholine-3-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-[3-(2-pyridin-2-ylethynyl)phenyl]thiomorpholine-3-carboxamide is sourced from PubChem (CID 95568926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).