[(2R,5R)-5-(1,3-benzoxazol-4-yloxy)-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

C22H21N5O3 — CID 46212672

IUPAC[(2R,5R)-5-(1,3-benzoxazol-4-yloxy)-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CC[C@@H](Oc2cccc3ocnc23)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C22H21N5O3/c1-15-9-10-16(30-20-8-4-7-19-21(20)23-14-29-19)13-26(15)22(28)17-5-2-3-6-18(17)27-24-11-12-25-27/h2-8,11-12,14-16H,9-10,13H2,1H3/t15-,16-/m1/s1
InChIKeyKCSVKKJYYFTKCU-HZPDHXFCSA-N
MW403.44 g/mol
LogP3.48
Rot. Bonds4

About [(2R,5R)-5-(1,3-benzoxazol-4-yloxy)-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

[(2R,5R)-5-(1,3-benzoxazol-4-yloxy)-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 46212672) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is [(2R,5R)-5-(1,3-benzoxazol-4-yloxy)-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2R,5R)-5-(1,3-benzoxazol-4-yloxy)-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID46212672
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name[(2R,5R)-5-(1,3-benzoxazol-4-yloxy)-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CC[C@@H](Oc2cccc3ocnc23)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C22H21N5O3/c1-15-9-10-16(30-20-8-4-7-19-21(20)23-14-29-19)13-26(15)22(28)17-5-2-3-6-18(17)27-24-11-12-25-27/h2-8,11-12,14-16H,9-10,13H2,1H3/t15-,16-/m1/s1
InChIKeyKCSVKKJYYFTKCU-HZPDHXFCSA-N
XLogP3.48
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(1,3-benzoxazol-4-yloxy)-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2R,5R)-5-(1,3-benzoxazol-4-yloxy)-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 46212672) is [(2R,5R)-5-(1,3-benzoxazol-4-yloxy)-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2R,5R)-5-(1,3-benzoxazol-4-yloxy)-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2R,5R)-5-(1,3-benzoxazol-4-yloxy)-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is C[C@@H]1CC[C@@H](Oc2cccc3ocnc23)CN1C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of [(2R,5R)-5-(1,3-benzoxazol-4-yloxy)-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is KCSVKKJYYFTKCU-HZPDHXFCSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-15-9-10-16(30-20-8-4-7-19-21(20)23-14-29-19)13-26(15)22(28)17-5-2-3-6-18(17)27-24-11-12-25-27/h2-8,11-12,14-16H,9-10,13H2,1H3/t15-,16-/m1/s1.
What are the key properties of [(2R,5R)-5-(1,3-benzoxazol-4-yloxy)-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(2R,5R)-5-(1,3-benzoxazol-4-yloxy)-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 403.44 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-(1,3-benzoxazol-4-yloxy)-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 46212672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).