[(2R,5R)-5-methyl-2-(pyridin-2-ylsulfanylmethyl)thiomorpholin-4-yl]-[2-(triazol-2-yl)phenyl]methanone

C20H21N5OS2 — CID 71526327

IUPAC[(2R,5R)-5-methyl-2-(pyridin-2-ylsulfanylmethyl)thiomorpholin-4-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CS[C@@H](CSc2ccccn2)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C20H21N5OS2/c1-15-13-27-16(14-28-19-8-4-5-9-21-19)12-24(15)20(26)17-6-2-3-7-18(17)25-22-10-11-23-25/h2-11,15-16H,12-14H2,1H3/t15-,16-/m1/s1
InChIKeyFPJPOFCHXDDGEK-HZPDHXFCSA-N
MW411.56 g/mol
LogP3.40
Rot. Bonds5

About [(2R,5R)-5-methyl-2-(pyridin-2-ylsulfanylmethyl)thiomorpholin-4-yl]-[2-(triazol-2-yl)phenyl]methanone

[(2R,5R)-5-methyl-2-(pyridin-2-ylsulfanylmethyl)thiomorpholin-4-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 71526327) has the molecular formula C20H21N5OS2 and a molecular weight of 411.56 g/mol. Its IUPAC name is [(2R,5R)-5-methyl-2-(pyridin-2-ylsulfanylmethyl)thiomorpholin-4-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2R,5R)-5-methyl-2-(pyridin-2-ylsulfanylmethyl)thiomorpholin-4-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID71526327
Molecular FormulaC20H21N5OS2
Molecular Weight411.56 g/mol
Exact Mass411.12
IUPAC Name[(2R,5R)-5-methyl-2-(pyridin-2-ylsulfanylmethyl)thiomorpholin-4-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CS[C@@H](CSc2ccccn2)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C20H21N5OS2/c1-15-13-27-16(14-28-19-8-4-5-9-21-19)12-24(15)20(26)17-6-2-3-7-18(17)25-22-10-11-23-25/h2-11,15-16H,12-14H2,1H3/t15-,16-/m1/s1
InChIKeyFPJPOFCHXDDGEK-HZPDHXFCSA-N
XLogP3.40
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.56
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-methyl-2-(pyridin-2-ylsulfanylmethyl)thiomorpholin-4-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2R,5R)-5-methyl-2-(pyridin-2-ylsulfanylmethyl)thiomorpholin-4-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 71526327) is [(2R,5R)-5-methyl-2-(pyridin-2-ylsulfanylmethyl)thiomorpholin-4-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2R,5R)-5-methyl-2-(pyridin-2-ylsulfanylmethyl)thiomorpholin-4-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2R,5R)-5-methyl-2-(pyridin-2-ylsulfanylmethyl)thiomorpholin-4-yl]-[2-(triazol-2-yl)phenyl]methanone is C[C@@H]1CS[C@@H](CSc2ccccn2)CN1C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of [(2R,5R)-5-methyl-2-(pyridin-2-ylsulfanylmethyl)thiomorpholin-4-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is FPJPOFCHXDDGEK-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H21N5OS2/c1-15-13-27-16(14-28-19-8-4-5-9-21-19)12-24(15)20(26)17-6-2-3-7-18(17)25-22-10-11-23-25/h2-11,15-16H,12-14H2,1H3/t15-,16-/m1/s1.
What are the key properties of [(2R,5R)-5-methyl-2-(pyridin-2-ylsulfanylmethyl)thiomorpholin-4-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(2R,5R)-5-methyl-2-(pyridin-2-ylsulfanylmethyl)thiomorpholin-4-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 411.56 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-methyl-2-(pyridin-2-ylsulfanylmethyl)thiomorpholin-4-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 71526327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).