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

C22H31N5O3 — CID 54645059

IUPACN-[(2R,3R,6S)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide
SMILESO=C(N[C@@H]1CC[C@@H](CCn2cc(C3CCCCC3)nn2)O[C@H]1CO)c1cccnc1
InChIInChI=1S/C22H31N5O3/c28-15-21-19(24-22(29)17-7-4-11-23-13-17)9-8-18(30-21)10-12-27-14-20(25-26-27)16-5-2-1-3-6-16/h4,7,11,13-14,16,18-19,21,28H,1-3,5-6,8-10,12,15H2,(H,24,29)/t18-,19+,21-/m0/s1
InChIKeyTZMHVFDOGYXSSH-ZVDOUQERSA-N
MW413.52 g/mol
LogP2.45
Rot. Bonds7

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

N-[(2R,3R,6S)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide (PubChem CID 54645059) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is N-[(2R,3R,6S)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2R,3R,6S)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide
PubChem CID54645059
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC NameN-[(2R,3R,6S)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide
SMILESO=C(N[C@@H]1CC[C@@H](CCn2cc(C3CCCCC3)nn2)O[C@H]1CO)c1cccnc1
InChIInChI=1S/C22H31N5O3/c28-15-21-19(24-22(29)17-7-4-11-23-13-17)9-8-18(30-21)10-12-27-14-20(25-26-27)16-5-2-1-3-6-16/h4,7,11,13-14,16,18-19,21,28H,1-3,5-6,8-10,12,15H2,(H,24,29)/t18-,19+,21-/m0/s1
InChIKeyTZMHVFDOGYXSSH-ZVDOUQERSA-N
XLogP2.45
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2R,3S,6R)-6-[2-(4-cyclopentyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide
CID 71760138
N-[(2S,3R,6R)-6-[2-(4-cyclopropyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide
CID 54639323
N-[(2R,3S,6R)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-(dimethylamino)acetamide
CID 54645748
1-[(2R,3S,6S)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-propylurea
CID 54645791
N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]benzamide
CID 54644668
N-[(2R,3R,6R)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-morpholin-4-ylacetamide
CID 54638338
N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(methoxymethyl)triazol-1-yl]ethyl]oxan-3-yl]benzamide
CID 54644086
N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]pyrazine-2-carboxamide
CID 54643918
N-[(2R,3S,6R)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide
CID 54641838
N-[(2S,3R,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-pyridin-3-ylacetamide
CID 54643560
N-[(2R,3R,6S)-6-[2-(4-cyclopropyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-morpholin-4-ylacetamide
CID 54645028
1-[(2R,3S,6S)-6-[2-(4-cyclopropyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(3,4-dichlorophenyl)urea
CID 54645104

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,6S)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(2R,3R,6S)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide (CID 54645059) is N-[(2R,3R,6S)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2R,3R,6S)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(2R,3R,6S)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide is O=C(N[C@@H]1CC[C@@H](CCn2cc(C3CCCCC3)nn2)O[C@H]1CO)c1cccnc1.
What is the InChIKey of N-[(2R,3R,6S)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide?
The InChIKey is TZMHVFDOGYXSSH-ZVDOUQERSA-N. The full InChI is InChI=1S/C22H31N5O3/c28-15-21-19(24-22(29)17-7-4-11-23-13-17)9-8-18(30-21)10-12-27-14-20(25-26-27)16-5-2-1-3-6-16/h4,7,11,13-14,16,18-19,21,28H,1-3,5-6,8-10,12,15H2,(H,24,29)/t18-,19+,21-/m0/s1.
What are the key properties of N-[(2R,3R,6S)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide?
N-[(2R,3R,6S)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide has a molecular weight of 413.52 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,6S)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 54645059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).