2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide

C23H26N6O3S2 — CID 651610

IUPAC2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESCCOc1ccc(Nc2nc(Cc3nnc(SCC(=O)NCc4ccco4)n3CC)cs2)cc1
InChIInChI=1S/C23H26N6O3S2/c1-3-29-20(27-28-23(29)34-15-21(30)24-13-19-6-5-11-32-19)12-17-14-33-22(26-17)25-16-7-9-18(10-8-16)31-4-2/h5-11,14H,3-4,12-13,15H2,1-2H3,(H,24,30)(H,25,26)
InChIKeyBKMZFAXGFMQQTG-UHFFFAOYSA-N
MW498.63 g/mol
LogP4.49
Rot. Bonds12

About 2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide

2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 651610) has the molecular formula C23H26N6O3S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is 2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
PubChem CID651610
Molecular FormulaC23H26N6O3S2
Molecular Weight498.63 g/mol
Exact Mass498.15
IUPAC Name2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESCCOc1ccc(Nc2nc(Cc3nnc(SCC(=O)NCc4ccco4)n3CC)cs2)cc1
InChIInChI=1S/C23H26N6O3S2/c1-3-29-20(27-28-23(29)34-15-21(30)24-13-19-6-5-11-32-19)12-17-14-33-22(26-17)25-16-7-9-18(10-8-16)31-4-2/h5-11,14H,3-4,12-13,15H2,1-2H3,(H,24,30)(H,25,26)
InChIKeyBKMZFAXGFMQQTG-UHFFFAOYSA-N
XLogP4.49
TPSA107.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide (CID 651610) is 2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide is CCOc1ccc(Nc2nc(Cc3nnc(SCC(=O)NCc4ccco4)n3CC)cs2)cc1.
What is the InChIKey of 2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is BKMZFAXGFMQQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3S2/c1-3-29-20(27-28-23(29)34-15-21(30)24-13-19-6-5-11-32-19)12-17-14-33-22(26-17)25-16-7-9-18(10-8-16)31-4-2/h5-11,14H,3-4,12-13,15H2,1-2H3,(H,24,30)(H,25,26).
What are the key properties of 2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 498.63 g/mol, XLogP of 4.49, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 651610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).