N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]benzamide

C22H25N5O3 — CID 54644668

About N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]benzamide

N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]benzamide (PubChem CID 54644668) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]benzamide
• PubChem CID: 54644668
• Molecular Formula: C22H25N5O3
• Molecular Weight: 407.47 g/mol
• Exact Mass: 407.20
• IUPAC Name: N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]benzamide
• SMILES: O=C(N[C@H]1CC[C@H](CCn2cc(-c3ccccn3)nn2)O[C@H]1CO)c1ccccc1
• InChI: InChI=1S/C22H25N5O3/c28-15-21-19(24-22(29)16-6-2-1-3-7-16)10-9-17(30-21)11-13-27-14-20(25-26-27)18-8-4-5-12-23-18/h1-8,12,14,17,19,21,28H,9-11,13,15H2,(H,24,29)/t17-,19+,21+/m1/s1
• InChIKey: QESFACMEGKPORJ-LMNJBCLMSA-N
• XLogP: 2.07
• TPSA: 102.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.47
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]benzamide?

The IUPAC name of N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]benzamide (CID 54644668) is N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]benzamide.

What is the SMILES notation for N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]benzamide?

The canonical SMILES for N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]benzamide is O=C(N[C@H]1CC[C@H](CCn2cc(-c3ccccn3)nn2)O[C@H]1CO)c1ccccc1.

What is the InChIKey of N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]benzamide?

The InChIKey is QESFACMEGKPORJ-LMNJBCLMSA-N. The full InChI is InChI=1S/C22H25N5O3/c28-15-21-19(24-22(29)16-6-2-1-3-7-16)10-9-17(30-21)11-13-27-14-20(25-26-27)18-8-4-5-12-23-18/h1-8,12,14,17,19,21,28H,9-11,13,15H2,(H,24,29)/t17-,19+,21+/m1/s1.

What are the key properties of N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]benzamide?

N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]benzamide has a molecular weight of 407.47 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]benzamide is sourced from PubChem (CID 54644668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).