N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]-2-pyridin-2-ylacetamide

C24H29N5O4 — CID 54643437

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

N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]-2-pyridin-2-ylacetamide (PubChem CID 54643437) has the molecular formula C24H29N5O4 and a molecular weight of 451.53 g/mol. Its IUPAC name is N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]-2-pyridin-2-ylacetamide.

Molecular Properties

• Compound Name: N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]-2-pyridin-2-ylacetamide
• PubChem CID: 54643437
• Molecular Formula: C24H29N5O4
• Molecular Weight: 451.53 g/mol
• Exact Mass: 451.22
• IUPAC Name: N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]-2-pyridin-2-ylacetamide
• SMILES: COc1ccc(-c2cn(CC[C@@H]3CC[C@H](NC(=O)Cc4ccccn4)[C@H](CO)O3)nn2)cc1
• InChI: InChI=1S/C24H29N5O4/c1-32-19-7-5-17(6-8-19)22-15-29(28-27-22)13-11-20-9-10-21(23(16-30)33-20)26-24(31)14-18-4-2-3-12-25-18/h2-8,12,15,20-21,23,30H,9-11,13-14,16H2,1H3,(H,26,31)/t20-,21-,23-/m0/s1
• InChIKey: GHSXZBOEMXWJDG-FUDKSRODSA-N
• XLogP: 2.01
• TPSA: 111.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.53
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]-2-pyridin-2-ylacetamide (CID 54643437) is N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]-2-pyridin-2-ylacetamide.

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

The canonical SMILES for N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]-2-pyridin-2-ylacetamide is COc1ccc(-c2cn(CC[C@@H]3CC[C@H](NC(=O)Cc4ccccn4)[C@H](CO)O3)nn2)cc1.

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

The InChIKey is GHSXZBOEMXWJDG-FUDKSRODSA-N. The full InChI is InChI=1S/C24H29N5O4/c1-32-19-7-5-17(6-8-19)22-15-29(28-27-22)13-11-20-9-10-21(23(16-30)33-20)26-24(31)14-18-4-2-3-12-25-18/h2-8,12,15,20-21,23,30H,9-11,13-14,16H2,1H3,(H,26,31)/t20-,21-,23-/m0/s1.

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

N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]-2-pyridin-2-ylacetamide has a molecular weight of 451.53 g/mol, XLogP of 2.01, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]-2-pyridin-2-ylacetamide is sourced from PubChem (CID 54643437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).