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

C20H35N5O3 — CID 54645748

IUPACN-[(2R,3S,6R)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-(dimethylamino)acetamide
SMILESCN(C)CC(=O)N[C@H]1CC[C@H](CCn2cc(C3CCCCC3)nn2)O[C@H]1CO
InChIInChI=1S/C20H35N5O3/c1-24(2)13-20(27)21-17-9-8-16(28-19(17)14-26)10-11-25-12-18(22-23-25)15-6-4-3-5-7-15/h12,15-17,19,26H,3-11,13-14H2,1-2H3,(H,21,27)/t16-,17+,19+/m1/s1
InChIKeyFYLMBSWVTAZNOO-AOIWGVFYSA-N
MW393.53 g/mol
LogP1.30
Rot. Bonds8

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

N-[(2R,3S,6R)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-(dimethylamino)acetamide (PubChem CID 54645748) has the molecular formula C20H35N5O3 and a molecular weight of 393.53 g/mol. Its IUPAC name is N-[(2R,3S,6R)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-(dimethylamino)acetamide.

Molecular Properties

Compound NameN-[(2R,3S,6R)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-(dimethylamino)acetamide
PubChem CID54645748
Molecular FormulaC20H35N5O3
Molecular Weight393.53 g/mol
Exact Mass393.27
IUPAC NameN-[(2R,3S,6R)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-(dimethylamino)acetamide
SMILESCN(C)CC(=O)N[C@H]1CC[C@H](CCn2cc(C3CCCCC3)nn2)O[C@H]1CO
InChIInChI=1S/C20H35N5O3/c1-24(2)13-20(27)21-17-9-8-16(28-19(17)14-26)10-11-25-12-18(22-23-25)15-6-4-3-5-7-15/h12,15-17,19,26H,3-11,13-14H2,1-2H3,(H,21,27)/t16-,17+,19+/m1/s1
InChIKeyFYLMBSWVTAZNOO-AOIWGVFYSA-N
XLogP1.30
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(dimethylamino)-N-[(2R,3R,6R)-6-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]acetamide
CID 54644204
1-[(2R,3S,6S)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-propylurea
CID 54645791
N-[(2R,3R,6R)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-morpholin-4-ylacetamide
CID 54638338
N-[(2R,3R,6S)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide
CID 54645059
2-(dimethylamino)-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(3-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]acetamide
CID 54640476
N-[(2R,3S,6R)-6-[2-(4-cyclopentyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide
CID 71760138
N-[(2R,3S,6R)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide
CID 54641838
N-[(2R,3R,6S)-6-[2-(4-cyclopropyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-morpholin-4-ylacetamide
CID 54645028
N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]cyclohexanecarboxamide
CID 54640799
N-[(2S,3R,6R)-6-[2-(4-cyclopropyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide
CID 54639323
N-[2-[(2R,5R,6R)-5-[[2-(dimethylamino)acetyl]amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclohexanecarboxamide
CID 54641414
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,3S,6R)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-(dimethylamino)acetamide?
The IUPAC name of N-[(2R,3S,6R)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-(dimethylamino)acetamide (CID 54645748) is N-[(2R,3S,6R)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-(dimethylamino)acetamide.
What is the SMILES notation for N-[(2R,3S,6R)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-(dimethylamino)acetamide?
The canonical SMILES for N-[(2R,3S,6R)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-(dimethylamino)acetamide is CN(C)CC(=O)N[C@H]1CC[C@H](CCn2cc(C3CCCCC3)nn2)O[C@H]1CO.
What is the InChIKey of N-[(2R,3S,6R)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-(dimethylamino)acetamide?
The InChIKey is FYLMBSWVTAZNOO-AOIWGVFYSA-N. The full InChI is InChI=1S/C20H35N5O3/c1-24(2)13-20(27)21-17-9-8-16(28-19(17)14-26)10-11-25-12-18(22-23-25)15-6-4-3-5-7-15/h12,15-17,19,26H,3-11,13-14H2,1-2H3,(H,21,27)/t16-,17+,19+/m1/s1.
What are the key properties of N-[(2R,3S,6R)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-(dimethylamino)acetamide?
N-[(2R,3S,6R)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-(dimethylamino)acetamide has a molecular weight of 393.53 g/mol, XLogP of 1.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S,6R)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 54645748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).