3,4,5-triethoxy-N-(5-hexyl-1,3,4-thiadiazol-2-yl)benzamide

C21H31N3O4S — CID 3749207

IUPAC3,4,5-triethoxy-N-(5-hexyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCCCCCc1nnc(NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)s1
InChIInChI=1S/C21H31N3O4S/c1-5-9-10-11-12-18-23-24-21(29-18)22-20(25)15-13-16(26-6-2)19(28-8-4)17(14-15)27-7-3/h13-14H,5-12H2,1-4H3,(H,22,24,25)
InChIKeyRHTKQNJSURBEHU-UHFFFAOYSA-N
MW421.56 g/mol
LogP5.11
Rot. Bonds13

About 3,4,5-triethoxy-N-(5-hexyl-1,3,4-thiadiazol-2-yl)benzamide

3,4,5-triethoxy-N-(5-hexyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 3749207) has the molecular formula C21H31N3O4S and a molecular weight of 421.56 g/mol. Its IUPAC name is 3,4,5-triethoxy-N-(5-hexyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name3,4,5-triethoxy-N-(5-hexyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID3749207
Molecular FormulaC21H31N3O4S
Molecular Weight421.56 g/mol
Exact Mass421.20
IUPAC Name3,4,5-triethoxy-N-(5-hexyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCCCCCc1nnc(NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)s1
InChIInChI=1S/C21H31N3O4S/c1-5-9-10-11-12-18-23-24-21(29-18)22-20(25)15-13-16(26-6-2)19(28-8-4)17(14-15)27-7-3/h13-14H,5-12H2,1-4H3,(H,22,24,25)
InChIKeyRHTKQNJSURBEHU-UHFFFAOYSA-N
XLogP5.11
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.56
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethoxy-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
CID 46551224
4-methoxy-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
CID 3099855
4-butoxy-N-(5-butyl-1,3,4-thiadiazol-2-yl)benzamide
CID 31038665
N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-ethoxybenzamide
CID 108801746
3,4,5-triethoxy-N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3821853
N-(5-pentadecyl-1,3,4-thiadiazol-2-yl)acetamide
CID 5080643
4-nitro-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
CID 3099853
2,4,5-trimethoxy-N-(5-pentyl-1,3,4-thiadiazol-2-yl)benzamide
CID 8933648
butane;3-fluoro-N-(5-hexyl-1,3,4-thiadiazol-2-yl)benzamide
CID 169248406
4-butoxy-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-methoxybenzamide
CID 31038115
4-(methanesulfonamido)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
CID 46550915
4-hexoxy-3-methoxy-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 55360863

Frequently Asked Questions

What is the IUPAC name of 3,4,5-triethoxy-N-(5-hexyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 3,4,5-triethoxy-N-(5-hexyl-1,3,4-thiadiazol-2-yl)benzamide (CID 3749207) is 3,4,5-triethoxy-N-(5-hexyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 3,4,5-triethoxy-N-(5-hexyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 3,4,5-triethoxy-N-(5-hexyl-1,3,4-thiadiazol-2-yl)benzamide is CCCCCCc1nnc(NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)s1.
What is the InChIKey of 3,4,5-triethoxy-N-(5-hexyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is RHTKQNJSURBEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4S/c1-5-9-10-11-12-18-23-24-21(29-18)22-20(25)15-13-16(26-6-2)19(28-8-4)17(14-15)27-7-3/h13-14H,5-12H2,1-4H3,(H,22,24,25).
What are the key properties of 3,4,5-triethoxy-N-(5-hexyl-1,3,4-thiadiazol-2-yl)benzamide?
3,4,5-triethoxy-N-(5-hexyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 421.56 g/mol, XLogP of 5.11, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triethoxy-N-(5-hexyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 3749207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).