2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(methylaminomethyl)triazol-1-yl]methyl]oxolan-2-yl]-1-(4-phenylpiperazin-1-yl)ethanone

C21H30N6O4 — CID 40778193

IUPAC2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(methylaminomethyl)triazol-1-yl]methyl]oxolan-2-yl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCNCc1cn(C[C@H]2O[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)[C@H](O)[C@@H]2O)nn1
InChIInChI=1S/C21H30N6O4/c1-22-12-15-13-27(24-23-15)14-18-21(30)20(29)17(31-18)11-19(28)26-9-7-25(8-10-26)16-5-3-2-4-6-16/h2-6,13,17-18,20-22,29-30H,7-12,14H2,1H3/t17-,18+,20-,21+/m0/s1
InChIKeyXPECFWDLZQIISS-IZZBFERCSA-N
MW430.51 g/mol
LogP-0.77
Rot. Bonds7

About 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(methylaminomethyl)triazol-1-yl]methyl]oxolan-2-yl]-1-(4-phenylpiperazin-1-yl)ethanone

2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(methylaminomethyl)triazol-1-yl]methyl]oxolan-2-yl]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 40778193) has the molecular formula C21H30N6O4 and a molecular weight of 430.51 g/mol. Its IUPAC name is 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(methylaminomethyl)triazol-1-yl]methyl]oxolan-2-yl]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(methylaminomethyl)triazol-1-yl]methyl]oxolan-2-yl]-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID40778193
Molecular FormulaC21H30N6O4
Molecular Weight430.51 g/mol
Exact Mass430.23
IUPAC Name2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(methylaminomethyl)triazol-1-yl]methyl]oxolan-2-yl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCNCc1cn(C[C@H]2O[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)[C@H](O)[C@@H]2O)nn1
InChIInChI=1S/C21H30N6O4/c1-22-12-15-13-27(24-23-15)14-18-21(30)20(29)17(31-18)11-19(28)26-9-7-25(8-10-26)16-5-3-2-4-6-16/h2-6,13,17-18,20-22,29-30H,7-12,14H2,1H3/t17-,18+,20-,21+/m0/s1
InChIKeyXPECFWDLZQIISS-IZZBFERCSA-N
XLogP-0.77
TPSA115.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 5-0.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(methylaminomethyl)triazol-1-yl]methyl]oxolan-2-yl]-1-(4-phenylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

3-(1-Phenyl-1H-[1,2,3]triazol-4-yl)-N-(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)propanamide (4a)
CID 126842899
2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(methylaminomethyl)triazol-1-yl]methyl]oxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 40777928
2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 40781502
3-(propanoylamino)-N-[[1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]triazol-4-yl]methyl]benzamide
CID 155569347
2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide
CID 40777932
2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-1-pyrrolidin-1-ylethanone
CID 40777937
N-benzyl-2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide
CID 40777941
2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide
CID 40781507
N-benzyl-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(methylaminomethyl)triazol-1-yl]methyl]oxolan-2-yl]-N-methylacetamide
CID 40781631
2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 40777945
2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(methylaminomethyl)triazol-1-yl]methyl]oxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 40778254
2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]oxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 40780671

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(methylaminomethyl)triazol-1-yl]methyl]oxolan-2-yl]-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(methylaminomethyl)triazol-1-yl]methyl]oxolan-2-yl]-1-(4-phenylpiperazin-1-yl)ethanone (CID 40778193) is 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(methylaminomethyl)triazol-1-yl]methyl]oxolan-2-yl]-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(methylaminomethyl)triazol-1-yl]methyl]oxolan-2-yl]-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(methylaminomethyl)triazol-1-yl]methyl]oxolan-2-yl]-1-(4-phenylpiperazin-1-yl)ethanone is CNCc1cn(C[C@H]2O[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)[C@H](O)[C@@H]2O)nn1.
What is the InChIKey of 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(methylaminomethyl)triazol-1-yl]methyl]oxolan-2-yl]-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is XPECFWDLZQIISS-IZZBFERCSA-N. The full InChI is InChI=1S/C21H30N6O4/c1-22-12-15-13-27(24-23-15)14-18-21(30)20(29)17(31-18)11-19(28)26-9-7-25(8-10-26)16-5-3-2-4-6-16/h2-6,13,17-18,20-22,29-30H,7-12,14H2,1H3/t17-,18+,20-,21+/m0/s1.
What are the key properties of 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(methylaminomethyl)triazol-1-yl]methyl]oxolan-2-yl]-1-(4-phenylpiperazin-1-yl)ethanone?
2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(methylaminomethyl)triazol-1-yl]methyl]oxolan-2-yl]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 430.51 g/mol, XLogP of -0.77, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(methylaminomethyl)triazol-1-yl]methyl]oxolan-2-yl]-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 40778193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).