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

C23H27N5O3 — CID 54638952

IUPACN-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-2-pyridin-2-ylacetamide
SMILESO=C(Cc1ccccn1)N[C@H]1CC[C@H](CCn2cc(-c3ccccc3)nn2)O[C@@H]1CO
InChIInChI=1S/C23H27N5O3/c29-16-22-20(25-23(30)14-18-8-4-5-12-24-18)10-9-19(31-22)11-13-28-15-21(26-27-28)17-6-2-1-3-7-17/h1-8,12,15,19-20,22,29H,9-11,13-14,16H2,(H,25,30)/t19-,20+,22-/m1/s1
InChIKeyHKZRXKNGDCOEMV-RZUBCFFCSA-N
MW421.50 g/mol
LogP2.00
Rot. Bonds8

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

N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-2-pyridin-2-ylacetamide (PubChem CID 54638952) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-2-pyridin-2-ylacetamide.

Molecular Properties

Compound NameN-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-2-pyridin-2-ylacetamide
PubChem CID54638952
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC NameN-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-2-pyridin-2-ylacetamide
SMILESO=C(Cc1ccccn1)N[C@H]1CC[C@H](CCn2cc(-c3ccccc3)nn2)O[C@@H]1CO
InChIInChI=1S/C23H27N5O3/c29-16-22-20(25-23(30)14-18-8-4-5-12-24-18)10-9-19(31-22)11-13-28-15-21(26-27-28)17-6-2-1-3-7-17/h1-8,12,15,19-20,22,29H,9-11,13-14,16H2,(H,25,30)/t19-,20+,22-/m1/s1
InChIKeyHKZRXKNGDCOEMV-RZUBCFFCSA-N
XLogP2.00
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-2-pyridin-2-ylacetamide?
The IUPAC name of N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-2-pyridin-2-ylacetamide (CID 54638952) is N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-2-pyridin-2-ylacetamide.
What is the SMILES notation for N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-2-pyridin-2-ylacetamide?
The canonical SMILES for N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-2-pyridin-2-ylacetamide is O=C(Cc1ccccn1)N[C@H]1CC[C@H](CCn2cc(-c3ccccc3)nn2)O[C@@H]1CO.
What is the InChIKey of N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-2-pyridin-2-ylacetamide?
The InChIKey is HKZRXKNGDCOEMV-RZUBCFFCSA-N. The full InChI is InChI=1S/C23H27N5O3/c29-16-22-20(25-23(30)14-18-8-4-5-12-24-18)10-9-19(31-22)11-13-28-15-21(26-27-28)17-6-2-1-3-7-17/h1-8,12,15,19-20,22,29H,9-11,13-14,16H2,(H,25,30)/t19-,20+,22-/m1/s1.
What are the key properties of N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-2-pyridin-2-ylacetamide?
N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-2-pyridin-2-ylacetamide has a molecular weight of 421.50 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-2-pyridin-2-ylacetamide is sourced from PubChem (CID 54638952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).