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

C20H19N5O2S2 — CID 652746

IUPAC2-[[5-(2-methylfuran-3-yl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCc1occc1-c1nnc(SCC(=O)Nc2nccs2)n1CCc1ccccc1
InChIInChI=1S/C20H19N5O2S2/c1-14-16(8-11-27-14)18-23-24-20(25(18)10-7-15-5-3-2-4-6-15)29-13-17(26)22-19-21-9-12-28-19/h2-6,8-9,11-12H,7,10,13H2,1H3,(H,21,22,26)
InChIKeyHHAGMUJXZIIVKK-UHFFFAOYSA-N
MW425.54 g/mol
LogP4.28
Rot. Bonds8

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

2-[[5-(2-methylfuran-3-yl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 652746) has the molecular formula C20H19N5O2S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is 2-[[5-(2-methylfuran-3-yl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-methylfuran-3-yl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID652746
Molecular FormulaC20H19N5O2S2
Molecular Weight425.54 g/mol
Exact Mass425.10
IUPAC Name2-[[5-(2-methylfuran-3-yl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCc1occc1-c1nnc(SCC(=O)Nc2nccs2)n1CCc1ccccc1
InChIInChI=1S/C20H19N5O2S2/c1-14-16(8-11-27-14)18-23-24-20(25(18)10-7-15-5-3-2-4-6-15)29-13-17(26)22-19-21-9-12-28-19/h2-6,8-9,11-12H,7,10,13H2,1H3,(H,21,22,26)
InChIKeyHHAGMUJXZIIVKK-UHFFFAOYSA-N
XLogP4.28
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methylfuran-3-yl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[[5-(2-methylfuran-3-yl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (CID 652746) is 2-[[5-(2-methylfuran-3-yl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[5-(2-methylfuran-3-yl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[[5-(2-methylfuran-3-yl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is Cc1occc1-c1nnc(SCC(=O)Nc2nccs2)n1CCc1ccccc1.
What is the InChIKey of 2-[[5-(2-methylfuran-3-yl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is HHAGMUJXZIIVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S2/c1-14-16(8-11-27-14)18-23-24-20(25(18)10-7-15-5-3-2-4-6-15)29-13-17(26)22-19-21-9-12-28-19/h2-6,8-9,11-12H,7,10,13H2,1H3,(H,21,22,26).
What are the key properties of 2-[[5-(2-methylfuran-3-yl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
2-[[5-(2-methylfuran-3-yl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 425.54 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methylfuran-3-yl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 652746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).