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

C22H22N6O2S2 — CID 645970

IUPAC2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCc1nnc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(OC)cc2)s1
InChIInChI=1S/C22H22N6O2S2/c1-3-20-25-26-21(32-20)23-19(29)14-31-22-27-24-18(13-15-7-5-4-6-8-15)28(22)16-9-11-17(30-2)12-10-16/h4-12H,3,13-14H2,1-2H3,(H,23,26,29)
InChIKeyOJFUFUSQWIVHEP-UHFFFAOYSA-N
MW466.59 g/mol
LogP4.01
Rot. Bonds9

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

2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 645970) has the molecular formula C22H22N6O2S2 and a molecular weight of 466.59 g/mol. Its IUPAC name is 2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID645970
Molecular FormulaC22H22N6O2S2
Molecular Weight466.59 g/mol
Exact Mass466.12
IUPAC Name2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCc1nnc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(OC)cc2)s1
InChIInChI=1S/C22H22N6O2S2/c1-3-20-25-26-21(32-20)23-19(29)14-31-22-27-24-18(13-15-7-5-4-6-8-15)28(22)16-9-11-17(30-2)12-10-16/h4-12H,3,13-14H2,1-2H3,(H,23,26,29)
InChIKeyOJFUFUSQWIVHEP-UHFFFAOYSA-N
XLogP4.01
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-(4-Methoxyphenyl)-5-({[4-(4-Methoxyphenyl)-5-Methyl-4h-1,2,4-Triazol-3-Yl]sulfanyl}methyl)-1,2,4-Oxadiazole
CID 16013184
N-[4-(benzyloxy)phenyl]-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1090785
Asn02563583
CID 3167869
N-(4-Methoxy-phenyl)-2-(4-methyl-5-o-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 650012
2-[5-(2-Methoxy-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(4-phenyl-thiazol-2-yl)-acetamide
CID 654599
2-[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1144272
N-(3-Cyano-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl)-2-[5-(4-methoxy-phenyl)-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 3132278
1-(4-methoxyphenyl)-3-[(5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione
CID 4385640
2-((4-amino-5-phenyl-4H-1,2,4-triazol-3-yl)thio)-N-(4-ethoxyphenyl)acetamide
CID 645628
N-(2-Methoxy-phenyl)-2-(5-methyl-4-phenethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 646738
N-(2-Methoxy-phenyl)-2-[4-phenyl-5-(5-phenyl-tetrazol-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 647667
N-(3,5-Dimethyl-phenyl)-2-[4-(2-methoxy-phenyl)-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 651121

Frequently Asked Questions

What is the IUPAC name of 2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide (CID 645970) is 2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide is CCc1nnc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(OC)cc2)s1.
What is the InChIKey of 2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is OJFUFUSQWIVHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2S2/c1-3-20-25-26-21(32-20)23-19(29)14-31-22-27-24-18(13-15-7-5-4-6-8-15)28(22)16-9-11-17(30-2)12-10-16/h4-12H,3,13-14H2,1-2H3,(H,23,26,29).
What are the key properties of 2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?
2-[[5-benzyl-4-(4-methoxyphenyl)-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 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 645970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).