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

C20H19N5O3S2 — CID 655196

IUPAC2-[[4-(2-ethoxyphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCCOc1ccccc1-n1c(SCC(=O)Nc2nccs2)nnc1-c1ccoc1C
InChIInChI=1S/C20H19N5O3S2/c1-3-27-16-7-5-4-6-15(16)25-18(14-8-10-28-13(14)2)23-24-20(25)30-12-17(26)22-19-21-9-11-29-19/h4-11H,3,12H2,1-2H3,(H,21,22,26)
InChIKeyVDPLMDYDDNYSGV-UHFFFAOYSA-N
MW441.54 g/mol
LogP4.42
Rot. Bonds8

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

2-[[4-(2-ethoxyphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 655196) has the molecular formula C20H19N5O3S2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 2-[[4-(2-ethoxyphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[4-(2-ethoxyphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID655196
Molecular FormulaC20H19N5O3S2
Molecular Weight441.54 g/mol
Exact Mass441.09
IUPAC Name2-[[4-(2-ethoxyphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCCOc1ccccc1-n1c(SCC(=O)Nc2nccs2)nnc1-c1ccoc1C
InChIInChI=1S/C20H19N5O3S2/c1-3-27-16-7-5-4-6-15(16)25-18(14-8-10-28-13(14)2)23-24-20(25)30-12-17(26)22-19-21-9-11-29-19/h4-11H,3,12H2,1-2H3,(H,21,22,26)
InChIKeyVDPLMDYDDNYSGV-UHFFFAOYSA-N
XLogP4.42
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-ethoxyphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[[4-(2-ethoxyphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (CID 655196) is 2-[[4-(2-ethoxyphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[4-(2-ethoxyphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[[4-(2-ethoxyphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is CCOc1ccccc1-n1c(SCC(=O)Nc2nccs2)nnc1-c1ccoc1C.
What is the InChIKey of 2-[[4-(2-ethoxyphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is VDPLMDYDDNYSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3S2/c1-3-27-16-7-5-4-6-15(16)25-18(14-8-10-28-13(14)2)23-24-20(25)30-12-17(26)22-19-21-9-11-29-19/h4-11H,3,12H2,1-2H3,(H,21,22,26).
What are the key properties of 2-[[4-(2-ethoxyphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
2-[[4-(2-ethoxyphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 441.54 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-ethoxyphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 655196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).