2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide

C22H22N6O2S2 — CID 648407

IUPAC2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCc1nnc(NC(=O)CSc2nnc(COc3ccccc3)n2Cc2ccccc2)s1
InChIInChI=1S/C22H22N6O2S2/c1-2-20-25-26-21(32-20)23-19(29)15-31-22-27-24-18(14-30-17-11-7-4-8-12-17)28(22)13-16-9-5-3-6-10-16/h3-12H,2,13-15H2,1H3,(H,23,26,29)
InChIKeyBVLYFAYLHHNOCL-UHFFFAOYSA-N
MW466.59 g/mol
LogP4.05
Rot. Bonds10

About 2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide

2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 648407) has the molecular formula C22H22N6O2S2 and a molecular weight of 466.59 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID648407
Molecular FormulaC22H22N6O2S2
Molecular Weight466.59 g/mol
Exact Mass466.12
IUPAC Name2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCc1nnc(NC(=O)CSc2nnc(COc3ccccc3)n2Cc2ccccc2)s1
InChIInChI=1S/C22H22N6O2S2/c1-2-20-25-26-21(32-20)23-19(29)15-31-22-27-24-18(14-30-17-11-7-4-8-12-17)28(22)13-16-9-5-3-6-10-16/h3-12H,2,13-15H2,1H3,(H,23,26,29)
InChIKeyBVLYFAYLHHNOCL-UHFFFAOYSA-N
XLogP4.05
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide (CID 648407) is 2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide is CCc1nnc(NC(=O)CSc2nnc(COc3ccccc3)n2Cc2ccccc2)s1.
What is the InChIKey of 2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is BVLYFAYLHHNOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2S2/c1-2-20-25-26-21(32-20)23-19(29)15-31-22-27-24-18(14-30-17-11-7-4-8-12-17)28(22)13-16-9-5-3-6-10-16/h3-12H,2,13-15H2,1H3,(H,23,26,29).
What are the key properties of 2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?
2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 466.59 g/mol, XLogP of 4.05, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 648407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).