1-(2,2-diethoxyethyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide

C19H32N6O3S — CID 51129702

IUPAC1-(2,2-diethoxyethyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide
SMILESCCCCCCCCc1nnc(NC(=O)c2cn(CC(OCC)OCC)nn2)s1
InChIInChI=1S/C19H32N6O3S/c1-4-7-8-9-10-11-12-16-22-23-19(29-16)20-18(26)15-13-25(24-21-15)14-17(27-5-2)28-6-3/h13,17H,4-12,14H2,1-3H3,(H,20,23,26)
InChIKeyVGZTYRVOKGEQCD-UHFFFAOYSA-N
MW424.57 g/mol
LogP3.68
Rot. Bonds15

About 1-(2,2-diethoxyethyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide

1-(2,2-diethoxyethyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide (PubChem CID 51129702) has the molecular formula C19H32N6O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is 1-(2,2-diethoxyethyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(2,2-diethoxyethyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide
PubChem CID51129702
Molecular FormulaC19H32N6O3S
Molecular Weight424.57 g/mol
Exact Mass424.23
IUPAC Name1-(2,2-diethoxyethyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide
SMILESCCCCCCCCc1nnc(NC(=O)c2cn(CC(OCC)OCC)nn2)s1
InChIInChI=1S/C19H32N6O3S/c1-4-7-8-9-10-11-12-16-22-23-19(29-16)20-18(26)15-13-25(24-21-15)14-17(27-5-2)28-6-3/h13,17H,4-12,14H2,1-3H3,(H,20,23,26)
InChIKeyVGZTYRVOKGEQCD-UHFFFAOYSA-N
XLogP3.68
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(5-pentadecyl-1,3,4-thiadiazol-2-yl)acetamide
CID 5080643
4-methoxy-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
CID 3099855
3-chloro-N-(5-pentyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
CID 134700188
3,4,5-triethoxy-N-(5-hexyl-1,3,4-thiadiazol-2-yl)benzamide
CID 3749207
3-methyl-N-(5-pentyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
CID 26209843
N-(5-pentyl-1,3,4-thiadiazol-2-yl)-3-propan-2-ylthiophene-2-carboxamide
CID 60567181
N-(5-octyl-1,3,4-thiadiazol-2-yl)quinoxaline-2-carboxamide
CID 46589806
2-hydroxy-5-methoxy-N-(5-pentyl-1,3,4-thiadiazol-2-yl)benzamide
CID 112809705
6-oxo-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-1-propylpyridazine-3-carboxamide
CID 30730918
S-[4-[[1-(2,2-diethoxyethyl)triazole-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56544141
N-(5-butyl-1,3,4-thiadiazol-2-yl)pyridine-2-carboxamide
CID 19224251
N-(5-octyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-5-carboxamide
CID 166191053

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diethoxyethyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide?
The IUPAC name of 1-(2,2-diethoxyethyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide (CID 51129702) is 1-(2,2-diethoxyethyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide.
What is the SMILES notation for 1-(2,2-diethoxyethyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide?
The canonical SMILES for 1-(2,2-diethoxyethyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide is CCCCCCCCc1nnc(NC(=O)c2cn(CC(OCC)OCC)nn2)s1.
What is the InChIKey of 1-(2,2-diethoxyethyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide?
The InChIKey is VGZTYRVOKGEQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6O3S/c1-4-7-8-9-10-11-12-16-22-23-19(29-16)20-18(26)15-13-25(24-21-15)14-17(27-5-2)28-6-3/h13,17H,4-12,14H2,1-3H3,(H,20,23,26).
What are the key properties of 1-(2,2-diethoxyethyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide?
1-(2,2-diethoxyethyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide has a molecular weight of 424.57 g/mol, XLogP of 3.68, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethoxyethyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide is sourced from PubChem (CID 51129702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).