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

C23H27N5O3 — CID 54638953

IUPACN-[(2R,3R,6S)-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-/m0/s1
InChIKeyHKZRXKNGDCOEMV-VWPQPMDRSA-N
MW421.50 g/mol
LogP2.00
Rot. Bonds8

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

N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-2-pyridin-2-ylacetamide (PubChem CID 54638953) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-2-pyridin-2-ylacetamide.

Molecular Properties

Compound NameN-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-2-pyridin-2-ylacetamide
PubChem CID54638953
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC NameN-[(2R,3R,6S)-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-/m0/s1
InChIKeyHKZRXKNGDCOEMV-VWPQPMDRSA-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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Related Compounds

N-[(3R,4S)-3-hydroxyoxan-4-yl]-5-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide
CID 118663182
(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-pyrazol-1-ylpropan-2-yl]-N'-methyl-N'-(2-pyridin-2-ylethyl)butanediamide
CID 11765209
N-[(3R,4S)-3-hydroxyoxan-4-yl]-6-methyl-5-[(4-pyrazol-1-ylphenyl)methyl]pyridine-3-carboxamide
CID 162646270
2-benzyl-N-[2-[(2R)-2-fluoromorpholin-2-yl]ethyl]-6-(1-methyltriazol-4-yl)pyridine-4-carboxamide
CID 164613493
2-benzyl-6-(1-methyltriazol-4-yl)-N-(oxan-4-yl)pyridine-4-carboxamide
CID 164618820
2-benzyl-6-(1-methyltriazol-4-yl)-N-[2-[(2S)-morpholin-2-yl]ethyl]pyridine-4-carboxamide
CID 164620279
2-benzyl-6-(1-methyltriazol-4-yl)-N-[2-[(2R)-morpholin-2-yl]ethyl]pyridine-4-carboxamide
CID 164624835
2-benzyl-6-(1-methyltriazol-4-yl)-N-(oxan-4-ylmethyl)pyridine-4-carboxamide
CID 164628989
N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]pyridine-4-carboxamide
CID 53382804
GlyTouCan:G33011EL
CID 54639061
N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]-2-pyridin-2-ylacetamide
CID 54643436
N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide
CID 162669607

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-2-pyridin-2-ylacetamide?
The IUPAC name of N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-2-pyridin-2-ylacetamide (CID 54638953) is N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-2-pyridin-2-ylacetamide.
What is the SMILES notation for N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-2-pyridin-2-ylacetamide?
The canonical SMILES for N-[(2R,3R,6S)-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-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-2-pyridin-2-ylacetamide?
The InChIKey is HKZRXKNGDCOEMV-VWPQPMDRSA-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-/m0/s1.
What are the key properties of N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-2-pyridin-2-ylacetamide?
N-[(2R,3R,6S)-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-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-2-pyridin-2-ylacetamide is sourced from PubChem (CID 54638953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).