(4S,6S)-6-[[4-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]triazol-1-yl]methyl]oxane-2,4-diol

C20H27N7O6 — CID 166907876

IUPAC(4S,6S)-6-[[4-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]triazol-1-yl]methyl]oxane-2,4-diol
SMILESO=[N+]([O-])c1ccc(NCCCCCCc2cn(C[C@@H]3C[C@H](O)CC(O)O3)nn2)c2nonc12
InChIInChI=1S/C20H27N7O6/c28-14-9-15(32-18(29)10-14)12-26-11-13(22-25-26)5-3-1-2-4-8-21-16-6-7-17(27(30)31)20-19(16)23-33-24-20/h6-7,11,14-15,18,21,28-29H,1-5,8-10,12H2/t14-,15-,18?/m0/s1
InChIKeyZHCNTXCKLPEOAO-INHRHCAVSA-N
MW461.48 g/mol
LogP1.80
Rot. Bonds11

About (4S,6S)-6-[[4-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]triazol-1-yl]methyl]oxane-2,4-diol

(4S,6S)-6-[[4-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]triazol-1-yl]methyl]oxane-2,4-diol (PubChem CID 166907876) has the molecular formula C20H27N7O6 and a molecular weight of 461.48 g/mol. Its IUPAC name is (4S,6S)-6-[[4-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]triazol-1-yl]methyl]oxane-2,4-diol.

Molecular Properties

Compound Name(4S,6S)-6-[[4-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]triazol-1-yl]methyl]oxane-2,4-diol
PubChem CID166907876
Molecular FormulaC20H27N7O6
Molecular Weight461.48 g/mol
Exact Mass461.20
IUPAC Name(4S,6S)-6-[[4-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]triazol-1-yl]methyl]oxane-2,4-diol
SMILESO=[N+]([O-])c1ccc(NCCCCCCc2cn(C[C@@H]3C[C@H](O)CC(O)O3)nn2)c2nonc12
InChIInChI=1S/C20H27N7O6/c28-14-9-15(32-18(29)10-14)12-26-11-13(22-25-26)5-3-1-2-4-8-21-16-6-7-17(27(30)31)20-19(16)23-33-24-20/h6-7,11,14-15,18,21,28-29H,1-5,8-10,12H2/t14-,15-,18?/m0/s1
InChIKeyZHCNTXCKLPEOAO-INHRHCAVSA-N
XLogP1.80
TPSA174.49 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.48
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4S,6S)-6-[[4-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]triazol-1-yl]methyl]oxane-2,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-6-[[4-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]triazol-1-yl]methyl]oxane-2,4-diol?
The IUPAC name of (4S,6S)-6-[[4-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]triazol-1-yl]methyl]oxane-2,4-diol (CID 166907876) is (4S,6S)-6-[[4-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]triazol-1-yl]methyl]oxane-2,4-diol.
What is the SMILES notation for (4S,6S)-6-[[4-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]triazol-1-yl]methyl]oxane-2,4-diol?
The canonical SMILES for (4S,6S)-6-[[4-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]triazol-1-yl]methyl]oxane-2,4-diol is O=[N+]([O-])c1ccc(NCCCCCCc2cn(C[C@@H]3C[C@H](O)CC(O)O3)nn2)c2nonc12.
What is the InChIKey of (4S,6S)-6-[[4-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]triazol-1-yl]methyl]oxane-2,4-diol?
The InChIKey is ZHCNTXCKLPEOAO-INHRHCAVSA-N. The full InChI is InChI=1S/C20H27N7O6/c28-14-9-15(32-18(29)10-14)12-26-11-13(22-25-26)5-3-1-2-4-8-21-16-6-7-17(27(30)31)20-19(16)23-33-24-20/h6-7,11,14-15,18,21,28-29H,1-5,8-10,12H2/t14-,15-,18?/m0/s1.
What are the key properties of (4S,6S)-6-[[4-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]triazol-1-yl]methyl]oxane-2,4-diol?
(4S,6S)-6-[[4-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]triazol-1-yl]methyl]oxane-2,4-diol has a molecular weight of 461.48 g/mol, XLogP of 1.80, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-6-[[4-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]triazol-1-yl]methyl]oxane-2,4-diol is sourced from PubChem (CID 166907876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).