N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H22N6O2S2 — CID 651199

IUPACN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1nnc(NC(=O)CSc2nnc(COc3ccc(C)cc3)n2-c2ccccc2)s1
InChIInChI=1S/C22H22N6O2S2/c1-3-20-25-26-21(32-20)23-19(29)14-31-22-27-24-18(28(22)16-7-5-4-6-8-16)13-30-17-11-9-15(2)10-12-17/h4-12H,3,13-14H2,1-2H3,(H,23,26,29)
InChIKeyRLTCWHQPBXJDDC-UHFFFAOYSA-N
MW466.59 g/mol
LogP4.30
Rot. Bonds9

About N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 651199) has the molecular formula C22H22N6O2S2 and a molecular weight of 466.59 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID651199
Molecular FormulaC22H22N6O2S2
Molecular Weight466.59 g/mol
Exact Mass466.12
IUPAC NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1nnc(NC(=O)CSc2nnc(COc3ccc(C)cc3)n2-c2ccccc2)s1
InChIInChI=1S/C22H22N6O2S2/c1-3-20-25-26-21(32-20)23-19(29)14-31-22-27-24-18(28(22)16-7-5-4-6-8-16)13-30-17-11-9-15(2)10-12-17/h4-12H,3,13-14H2,1-2H3,(H,23,26,29)
InChIKeyRLTCWHQPBXJDDC-UHFFFAOYSA-N
XLogP4.30
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 ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-(Benzylthio)-5-(phenoxymethyl)-4-phenyl-4H-1,2,4-triazole
CID 1162727
2-(4-methoxyphenoxy)-N-[2-methyl-5-(3-methyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
CID 1091683
N-(4-methoxyphenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3140955
2-{[4-ethyl-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-methoxy-5-methylphenyl)acetamide
CID 3965153
2-[4-(3-Methoxy-phenyl)-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 644515
2-[5-Benzyl-4-(4-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 645970
N-(2-Methoxy-phenyl)-2-[4-phenyl-5-(5-phenyl-tetrazol-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 647667
2-[4-(2-Ethoxy-phenyl)-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 647755
2-(4-Benzyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 648407
N-(3,5-Dimethyl-phenyl)-2-[4-(2-methoxy-phenyl)-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 651121
2-[4-(2-Ethoxy-phenyl)-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 653234
4-(4-Methyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-1H-quinolin-2-one
CID 655261

Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 651199) is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCc1nnc(NC(=O)CSc2nnc(COc3ccc(C)cc3)n2-c2ccccc2)s1.
What is the InChIKey of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is RLTCWHQPBXJDDC-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(28(22)16-7-5-4-6-8-16)13-30-17-11-9-15(2)10-12-17/h4-12H,3,13-14H2,1-2H3,(H,23,26,29).
What are the key properties of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 466.59 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 651199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).