[(2R,5R)-2-methyl-5-[(4-methylsulfonyl-2-pyridinyl)oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

C21H23N5O4S — CID 118736956

IUPAC[(2R,5R)-2-methyl-5-[(4-methylsulfonyl-2-pyridinyl)oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CC[C@@H](Oc2cc(S(C)(=O)=O)ccn2)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C21H23N5O4S/c1-15-7-8-16(30-20-13-17(9-10-22-20)31(2,28)29)14-25(15)21(27)18-5-3-4-6-19(18)26-23-11-12-24-26/h3-6,9-13,15-16H,7-8,14H2,1-2H3/t15-,16-/m1/s1
InChIKeyHXUVCKMYJKRPQK-HZPDHXFCSA-N
MW441.51 g/mol
LogP2.14
Rot. Bonds5

About [(2R,5R)-2-methyl-5-[(4-methylsulfonyl-2-pyridinyl)oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

[(2R,5R)-2-methyl-5-[(4-methylsulfonyl-2-pyridinyl)oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 118736956) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is [(2R,5R)-2-methyl-5-[(4-methylsulfonyl-2-pyridinyl)oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2R,5R)-2-methyl-5-[(4-methylsulfonyl-2-pyridinyl)oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID118736956
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC Name[(2R,5R)-2-methyl-5-[(4-methylsulfonyl-2-pyridinyl)oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CC[C@@H](Oc2cc(S(C)(=O)=O)ccn2)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C21H23N5O4S/c1-15-7-8-16(30-20-13-17(9-10-22-20)31(2,28)29)14-25(15)21(27)18-5-3-4-6-19(18)26-23-11-12-24-26/h3-6,9-13,15-16H,7-8,14H2,1-2H3/t15-,16-/m1/s1
InChIKeyHXUVCKMYJKRPQK-HZPDHXFCSA-N
XLogP2.14
TPSA107.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-methyl-5-[(4-methylsulfonyl-2-pyridinyl)oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2R,5R)-2-methyl-5-[(4-methylsulfonyl-2-pyridinyl)oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 118736956) is [(2R,5R)-2-methyl-5-[(4-methylsulfonyl-2-pyridinyl)oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2R,5R)-2-methyl-5-[(4-methylsulfonyl-2-pyridinyl)oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2R,5R)-2-methyl-5-[(4-methylsulfonyl-2-pyridinyl)oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is C[C@@H]1CC[C@@H](Oc2cc(S(C)(=O)=O)ccn2)CN1C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of [(2R,5R)-2-methyl-5-[(4-methylsulfonyl-2-pyridinyl)oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is HXUVCKMYJKRPQK-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-15-7-8-16(30-20-13-17(9-10-22-20)31(2,28)29)14-25(15)21(27)18-5-3-4-6-19(18)26-23-11-12-24-26/h3-6,9-13,15-16H,7-8,14H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of [(2R,5R)-2-methyl-5-[(4-methylsulfonyl-2-pyridinyl)oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(2R,5R)-2-methyl-5-[(4-methylsulfonyl-2-pyridinyl)oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 441.51 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-2-methyl-5-[(4-methylsulfonyl-2-pyridinyl)oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118736956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).