2-[[4-(4-methoxyphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide

C20H19N5O3S2 — CID 3213865

IUPAC2-[[4-(4-methoxyphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3nc(C)cs3)nnc2-c2ccoc2C)cc1
InChIInChI=1S/C20H19N5O3S2/c1-12-10-29-19(21-12)22-17(26)11-30-20-24-23-18(16-8-9-28-13(16)2)25(20)14-4-6-15(27-3)7-5-14/h4-10H,11H2,1-3H3,(H,21,22,26)
InChIKeyRQXXTSPIEAVRMX-UHFFFAOYSA-N
MW441.54 g/mol
LogP4.34
Rot. Bonds7

About 2-[[4-(4-methoxyphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide

2-[[4-(4-methoxyphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide (PubChem CID 3213865) has the molecular formula C20H19N5O3S2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
PubChem CID3213865
Molecular FormulaC20H19N5O3S2
Molecular Weight441.54 g/mol
Exact Mass441.09
IUPAC Name2-[[4-(4-methoxyphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3nc(C)cs3)nnc2-c2ccoc2C)cc1
InChIInChI=1S/C20H19N5O3S2/c1-12-10-29-19(21-12)22-17(26)11-30-20-24-23-18(16-8-9-28-13(16)2)25(20)14-4-6-15(27-3)7-5-14/h4-10H,11H2,1-3H3,(H,21,22,26)
InChIKeyRQXXTSPIEAVRMX-UHFFFAOYSA-N
XLogP4.34
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 31636133
methyl 2-[2-[[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 35168095
2-[[4-(4-ethylphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 3213886
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 29312169
methyl 3-[[2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate
CID 37104452
2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 3157716
2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 17136992
2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 1206717
2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 23935182
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 17378112
2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 7531333
2-[[5-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 17378133

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[[4-(4-methoxyphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide (CID 3213865) is 2-[[4-(4-methoxyphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide is COc1ccc(-n2c(SCC(=O)Nc3nc(C)cs3)nnc2-c2ccoc2C)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is RQXXTSPIEAVRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3S2/c1-12-10-29-19(21-12)22-17(26)11-30-20-24-23-18(16-8-9-28-13(16)2)25(20)14-4-6-15(27-3)7-5-14/h4-10H,11H2,1-3H3,(H,21,22,26).
What are the key properties of 2-[[4-(4-methoxyphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
2-[[4-(4-methoxyphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 441.54 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 3213865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).