6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-N-(5-nitro-1,3-thiazol-2-yl)hexanamide

C20H25N7O3S — CID 162677346

IUPAC6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-N-(5-nitro-1,3-thiazol-2-yl)hexanamide
SMILESCN(Cc1ccccc1)Cc1cn(CCCCCC(=O)Nc2ncc([N+](=O)[O-])s2)nn1
InChIInChI=1S/C20H25N7O3S/c1-25(13-16-8-4-2-5-9-16)14-17-15-26(24-23-17)11-7-3-6-10-18(28)22-20-21-12-19(31-20)27(29)30/h2,4-5,8-9,12,15H,3,6-7,10-11,13-14H2,1H3,(H,21,22,28)
InChIKeyYXFQEYAZNHYHRX-UHFFFAOYSA-N
MW443.53 g/mol
LogP3.47
Rot. Bonds12

About 6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-N-(5-nitro-1,3-thiazol-2-yl)hexanamide

6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-N-(5-nitro-1,3-thiazol-2-yl)hexanamide (PubChem CID 162677346) has the molecular formula C20H25N7O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is 6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-N-(5-nitro-1,3-thiazol-2-yl)hexanamide.

Molecular Properties

Compound Name6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-N-(5-nitro-1,3-thiazol-2-yl)hexanamide
PubChem CID162677346
Molecular FormulaC20H25N7O3S
Molecular Weight443.53 g/mol
Exact Mass443.17
IUPAC Name6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-N-(5-nitro-1,3-thiazol-2-yl)hexanamide
SMILESCN(Cc1ccccc1)Cc1cn(CCCCCC(=O)Nc2ncc([N+](=O)[O-])s2)nn1
InChIInChI=1S/C20H25N7O3S/c1-25(13-16-8-4-2-5-9-16)14-17-15-26(24-23-17)11-7-3-6-10-18(28)22-20-21-12-19(31-20)27(29)30/h2,4-5,8-9,12,15H,3,6-7,10-11,13-14H2,1H3,(H,21,22,28)
InChIKeyYXFQEYAZNHYHRX-UHFFFAOYSA-N
XLogP3.47
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-N-(5-nitro-1,3-thiazol-2-yl)hexanamide?
The IUPAC name of 6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-N-(5-nitro-1,3-thiazol-2-yl)hexanamide (CID 162677346) is 6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-N-(5-nitro-1,3-thiazol-2-yl)hexanamide.
What is the SMILES notation for 6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-N-(5-nitro-1,3-thiazol-2-yl)hexanamide?
The canonical SMILES for 6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-N-(5-nitro-1,3-thiazol-2-yl)hexanamide is CN(Cc1ccccc1)Cc1cn(CCCCCC(=O)Nc2ncc([N+](=O)[O-])s2)nn1.
What is the InChIKey of 6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-N-(5-nitro-1,3-thiazol-2-yl)hexanamide?
The InChIKey is YXFQEYAZNHYHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O3S/c1-25(13-16-8-4-2-5-9-16)14-17-15-26(24-23-17)11-7-3-6-10-18(28)22-20-21-12-19(31-20)27(29)30/h2,4-5,8-9,12,15H,3,6-7,10-11,13-14H2,1H3,(H,21,22,28).
What are the key properties of 6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-N-(5-nitro-1,3-thiazol-2-yl)hexanamide?
6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-N-(5-nitro-1,3-thiazol-2-yl)hexanamide has a molecular weight of 443.53 g/mol, XLogP of 3.47, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-N-(5-nitro-1,3-thiazol-2-yl)hexanamide is sourced from PubChem (CID 162677346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).