1-[(2R)-2-[3-(6-amino-3-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone

C20H22N6O2 — CID 68690161

IUPAC1-[(2R)-2-[3-(6-amino-3-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
SMILESNc1ccc(-c2n[nH]c([C@H]3CCCCN3C(=O)COc3ccccc3)n2)cn1
InChIInChI=1S/C20H22N6O2/c21-17-10-9-14(12-22-17)19-23-20(25-24-19)16-8-4-5-11-26(16)18(27)13-28-15-6-2-1-3-7-15/h1-3,6-7,9-10,12,16H,4-5,8,11,13H2,(H2,21,22)(H,23,24,25)/t16-/m1/s1
InChIKeyWANYHLKBCOKPQO-MRXNPFEDSA-N
MW378.44 g/mol
LogP2.58
Rot. Bonds5

About 1-[(2R)-2-[3-(6-amino-3-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone

1-[(2R)-2-[3-(6-amino-3-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone (PubChem CID 68690161) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 1-[(2R)-2-[3-(6-amino-3-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[(2R)-2-[3-(6-amino-3-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
PubChem CID68690161
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name1-[(2R)-2-[3-(6-amino-3-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
SMILESNc1ccc(-c2n[nH]c([C@H]3CCCCN3C(=O)COc3ccccc3)n2)cn1
InChIInChI=1S/C20H22N6O2/c21-17-10-9-14(12-22-17)19-23-20(25-24-19)16-8-4-5-11-26(16)18(27)13-28-15-6-2-1-3-7-15/h1-3,6-7,9-10,12,16H,4-5,8,11,13H2,(H2,21,22)(H,23,24,25)/t16-/m1/s1
InChIKeyWANYHLKBCOKPQO-MRXNPFEDSA-N
XLogP2.58
TPSA110.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[3-(6-amino-3-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[(2R)-2-[3-(6-amino-3-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone (CID 68690161) is 1-[(2R)-2-[3-(6-amino-3-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[(2R)-2-[3-(6-amino-3-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[(2R)-2-[3-(6-amino-3-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone is Nc1ccc(-c2n[nH]c([C@H]3CCCCN3C(=O)COc3ccccc3)n2)cn1.
What is the InChIKey of 1-[(2R)-2-[3-(6-amino-3-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone?
The InChIKey is WANYHLKBCOKPQO-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H22N6O2/c21-17-10-9-14(12-22-17)19-23-20(25-24-19)16-8-4-5-11-26(16)18(27)13-28-15-6-2-1-3-7-15/h1-3,6-7,9-10,12,16H,4-5,8,11,13H2,(H2,21,22)(H,23,24,25)/t16-/m1/s1.
What are the key properties of 1-[(2R)-2-[3-(6-amino-3-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone?
1-[(2R)-2-[3-(6-amino-3-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone has a molecular weight of 378.44 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[3-(6-amino-3-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 68690161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).