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

C22H28N6O3S2 — CID 648493

IUPAC2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCCOc1ccc(Nc2nc(Cc3nnc(SCC(=O)NCC4CCCO4)n3C)cs2)cc1
InChIInChI=1S/C22H28N6O3S2/c1-3-30-17-8-6-15(7-9-17)24-21-25-16(13-32-21)11-19-26-27-22(28(19)2)33-14-20(29)23-12-18-5-4-10-31-18/h6-9,13,18H,3-5,10-12,14H2,1-2H3,(H,23,29)(H,24,25)
InChIKeyDFXOHQMPQFKHLJ-UHFFFAOYSA-N
MW488.64 g/mol
LogP3.39
Rot. Bonds11

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

2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 648493) has the molecular formula C22H28N6O3S2 and a molecular weight of 488.64 g/mol. Its IUPAC name is 2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID648493
Molecular FormulaC22H28N6O3S2
Molecular Weight488.64 g/mol
Exact Mass488.17
IUPAC Name2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCCOc1ccc(Nc2nc(Cc3nnc(SCC(=O)NCC4CCCO4)n3C)cs2)cc1
InChIInChI=1S/C22H28N6O3S2/c1-3-30-17-8-6-15(7-9-17)24-21-25-16(13-32-21)11-19-26-27-22(28(19)2)33-14-20(29)23-12-18-5-4-10-31-18/h6-9,13,18H,3-5,10-12,14H2,1-2H3,(H,23,29)(H,24,25)
InChIKeyDFXOHQMPQFKHLJ-UHFFFAOYSA-N
XLogP3.39
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-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-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (CID 648493) is 2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is CCOc1ccc(Nc2nc(Cc3nnc(SCC(=O)NCC4CCCO4)n3C)cs2)cc1.
What is the InChIKey of 2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is DFXOHQMPQFKHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3S2/c1-3-30-17-8-6-15(7-9-17)24-21-25-16(13-32-21)11-19-26-27-22(28(19)2)33-14-20(29)23-12-18-5-4-10-31-18/h6-9,13,18H,3-5,10-12,14H2,1-2H3,(H,23,29)(H,24,25).
What are the key properties of 2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 488.64 g/mol, XLogP of 3.39, 11 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-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 648493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).