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

C21H24N6O3 — CID 54643918

IUPACN-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]pyrazine-2-carboxamide
SMILESO=C(N[C@@H]1CC[C@H](CCn2cc(-c3ccccc3)nn2)O[C@@H]1CO)c1cnccn1
InChIInChI=1S/C21H24N6O3/c28-14-20-17(24-21(29)18-12-22-9-10-23-18)7-6-16(30-20)8-11-27-13-19(25-26-27)15-4-2-1-3-5-15/h1-5,9-10,12-13,16-17,20,28H,6-8,11,14H2,(H,24,29)/t16-,17-,20-/m1/s1
InChIKeySUDPWENOCDVTMY-MBOZVWFJSA-N
MW408.46 g/mol
LogP1.46
Rot. Bonds7

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

N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]pyrazine-2-carboxamide (PubChem CID 54643918) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]pyrazine-2-carboxamide
PubChem CID54643918
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC NameN-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]pyrazine-2-carboxamide
SMILESO=C(N[C@@H]1CC[C@H](CCn2cc(-c3ccccc3)nn2)O[C@@H]1CO)c1cnccn1
InChIInChI=1S/C21H24N6O3/c28-14-20-17(24-21(29)18-12-22-9-10-23-18)7-6-16(30-20)8-11-27-13-19(25-26-27)15-4-2-1-3-5-15/h1-5,9-10,12-13,16-17,20,28H,6-8,11,14H2,(H,24,29)/t16-,17-,20-/m1/s1
InChIKeySUDPWENOCDVTMY-MBOZVWFJSA-N
XLogP1.46
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]pyrazine-2-carboxamide
CID 54642405
N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]pyrazine-2-carboxamide
CID 54638268
2-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]benzamide
CID 54643793
N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]benzamide
CID 54644668
1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-3-(4-methoxyphenyl)urea
CID 54644052
N-[(2S,3R,6R)-6-[2-(4-cyclopropyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide
CID 54639323
1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]oxan-3-yl]-3-(2-methoxyphenyl)urea
CID 54640954
N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]-2-pyridin-2-ylacetamide
CID 54643437
N-[(2R,3S,6R)-6-[2-(4-cyclopentyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide
CID 71760138
N-[(2R,3R,6S)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide
CID 54645059
N-[(2S,3R,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-pyridin-3-ylacetamide
CID 54643560
1-(4-fluorophenyl)-3-[(2S,3S,6S)-6-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea
CID 54644392

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]pyrazine-2-carboxamide (CID 54643918) is N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]pyrazine-2-carboxamide is O=C(N[C@@H]1CC[C@H](CCn2cc(-c3ccccc3)nn2)O[C@@H]1CO)c1cnccn1.
What is the InChIKey of N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]pyrazine-2-carboxamide?
The InChIKey is SUDPWENOCDVTMY-MBOZVWFJSA-N. The full InChI is InChI=1S/C21H24N6O3/c28-14-20-17(24-21(29)18-12-22-9-10-23-18)7-6-16(30-20)8-11-27-13-19(25-26-27)15-4-2-1-3-5-15/h1-5,9-10,12-13,16-17,20,28H,6-8,11,14H2,(H,24,29)/t16-,17-,20-/m1/s1.
What are the key properties of N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]pyrazine-2-carboxamide?
N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]pyrazine-2-carboxamide has a molecular weight of 408.46 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 54643918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).