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

C17H32N6O3 — CID 54644204

IUPAC2-(dimethylamino)-N-[(2R,3R,6R)-6-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCN(C)CC(=O)N[C@@H]1CC[C@H](CCn2cc(CN(C)C)nn2)O[C@H]1CO
InChIInChI=1S/C17H32N6O3/c1-21(2)9-13-10-23(20-19-13)8-7-14-5-6-15(16(12-24)26-14)18-17(25)11-22(3)4/h10,14-16,24H,5-9,11-12H2,1-4H3,(H,18,25)/t14-,15-,16+/m1/s1
InChIKeyIJBVCLRPDRPFII-OAGGEKHMSA-N
MW368.48 g/mol
LogP-0.68
Rot. Bonds9

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

2-(dimethylamino)-N-[(2R,3R,6R)-6-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 54644204) has the molecular formula C17H32N6O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[(2R,3R,6R)-6-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[(2R,3R,6R)-6-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]acetamide
PubChem CID54644204
Molecular FormulaC17H32N6O3
Molecular Weight368.48 g/mol
Exact Mass368.25
IUPAC Name2-(dimethylamino)-N-[(2R,3R,6R)-6-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCN(C)CC(=O)N[C@@H]1CC[C@H](CCn2cc(CN(C)C)nn2)O[C@H]1CO
InChIInChI=1S/C17H32N6O3/c1-21(2)9-13-10-23(20-19-13)8-7-14-5-6-15(16(12-24)26-14)18-17(25)11-22(3)4/h10,14-16,24H,5-9,11-12H2,1-4H3,(H,18,25)/t14-,15-,16+/m1/s1
InChIKeyIJBVCLRPDRPFII-OAGGEKHMSA-N
XLogP-0.68
TPSA95.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(2R,3S,6R)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-(dimethylamino)acetamide
CID 54645748
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)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]cyclobutanecarboxamide
CID 54645259
N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]cyclobutanecarboxamide
CID 54645262
N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]cyclohexanecarboxamide
CID 54640799
N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]oxane-4-carboxamide
CID 54643857
N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(methoxymethyl)triazol-1-yl]ethyl]oxan-3-yl]benzamide
CID 54644086
4-fluoro-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(methoxymethyl)triazol-1-yl]ethyl]oxan-3-yl]benzamide
CID 54642857
1-(1,3-benzodioxol-5-yl)-3-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]urea
CID 54642454
1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(methoxymethyl)triazol-1-yl]ethyl]oxan-3-yl]urea
CID 54640829
N-[(2S,3R,6S)-6-[2-[4-(1-hydroxycyclopentyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclopropanecarboxamide
CID 54645454
N-[(2R,3R,6R)-6-[2-[4-(1-hydroxycyclopentyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclopropanecarboxamide
CID 54645457

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[(2R,3R,6R)-6-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]acetamide?
The IUPAC name of 2-(dimethylamino)-N-[(2R,3R,6R)-6-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]acetamide (CID 54644204) is 2-(dimethylamino)-N-[(2R,3R,6R)-6-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for 2-(dimethylamino)-N-[(2R,3R,6R)-6-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for 2-(dimethylamino)-N-[(2R,3R,6R)-6-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]acetamide is CN(C)CC(=O)N[C@@H]1CC[C@H](CCn2cc(CN(C)C)nn2)O[C@H]1CO.
What is the InChIKey of 2-(dimethylamino)-N-[(2R,3R,6R)-6-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]acetamide?
The InChIKey is IJBVCLRPDRPFII-OAGGEKHMSA-N. The full InChI is InChI=1S/C17H32N6O3/c1-21(2)9-13-10-23(20-19-13)8-7-14-5-6-15(16(12-24)26-14)18-17(25)11-22(3)4/h10,14-16,24H,5-9,11-12H2,1-4H3,(H,18,25)/t14-,15-,16+/m1/s1.
What are the key properties of 2-(dimethylamino)-N-[(2R,3R,6R)-6-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]acetamide?
2-(dimethylamino)-N-[(2R,3R,6R)-6-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 368.48 g/mol, XLogP of -0.68, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[(2R,3R,6R)-6-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 54644204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).