2-[(3-benzyl-1,2,4-thiadiazol-5-yl)-methylamino]-N-hexylacetamide

C18H26N4OS — CID 3886600

IUPAC2-[(3-benzyl-1,2,4-thiadiazol-5-yl)-methylamino]-N-hexylacetamide
SMILESCCCCCCNC(=O)CN(C)c1nc(Cc2ccccc2)ns1
InChIInChI=1S/C18H26N4OS/c1-3-4-5-9-12-19-17(23)14-22(2)18-20-16(21-24-18)13-15-10-7-6-8-11-15/h6-8,10-11H,3-5,9,12-14H2,1-2H3,(H,19,23)
InChIKeyBNSFNPRUYYWAOS-UHFFFAOYSA-N
MW346.50 g/mol
LogP3.26
Rot. Bonds10

About 2-[(3-benzyl-1,2,4-thiadiazol-5-yl)-methylamino]-N-hexylacetamide

2-[(3-benzyl-1,2,4-thiadiazol-5-yl)-methylamino]-N-hexylacetamide (PubChem CID 3886600) has the molecular formula C18H26N4OS and a molecular weight of 346.50 g/mol. Its IUPAC name is 2-[(3-benzyl-1,2,4-thiadiazol-5-yl)-methylamino]-N-hexylacetamide.

Molecular Properties

Compound Name2-[(3-benzyl-1,2,4-thiadiazol-5-yl)-methylamino]-N-hexylacetamide
PubChem CID3886600
Molecular FormulaC18H26N4OS
Molecular Weight346.50 g/mol
Exact Mass346.18
IUPAC Name2-[(3-benzyl-1,2,4-thiadiazol-5-yl)-methylamino]-N-hexylacetamide
SMILESCCCCCCNC(=O)CN(C)c1nc(Cc2ccccc2)ns1
InChIInChI=1S/C18H26N4OS/c1-3-4-5-9-12-19-17(23)14-22(2)18-20-16(21-24-18)13-15-10-7-6-8-11-15/h6-8,10-11H,3-5,9,12-14H2,1-2H3,(H,19,23)
InChIKeyBNSFNPRUYYWAOS-UHFFFAOYSA-N
XLogP3.26
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzyl-1,2,4-thiadiazol-5-yl)-methylamino]-N-hexylacetamide?
The IUPAC name of 2-[(3-benzyl-1,2,4-thiadiazol-5-yl)-methylamino]-N-hexylacetamide (CID 3886600) is 2-[(3-benzyl-1,2,4-thiadiazol-5-yl)-methylamino]-N-hexylacetamide.
What is the SMILES notation for 2-[(3-benzyl-1,2,4-thiadiazol-5-yl)-methylamino]-N-hexylacetamide?
The canonical SMILES for 2-[(3-benzyl-1,2,4-thiadiazol-5-yl)-methylamino]-N-hexylacetamide is CCCCCCNC(=O)CN(C)c1nc(Cc2ccccc2)ns1.
What is the InChIKey of 2-[(3-benzyl-1,2,4-thiadiazol-5-yl)-methylamino]-N-hexylacetamide?
The InChIKey is BNSFNPRUYYWAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4OS/c1-3-4-5-9-12-19-17(23)14-22(2)18-20-16(21-24-18)13-15-10-7-6-8-11-15/h6-8,10-11H,3-5,9,12-14H2,1-2H3,(H,19,23).
What are the key properties of 2-[(3-benzyl-1,2,4-thiadiazol-5-yl)-methylamino]-N-hexylacetamide?
2-[(3-benzyl-1,2,4-thiadiazol-5-yl)-methylamino]-N-hexylacetamide has a molecular weight of 346.50 g/mol, XLogP of 3.26, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-benzyl-1,2,4-thiadiazol-5-yl)-methylamino]-N-hexylacetamide is sourced from PubChem (CID 3886600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).