2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-methylamino]-N-(4-methylphenyl)acetamide

C19H19N3O3S — CID 2620903

IUPAC2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-methylamino]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)CSc2nc3ccccc3o2)cc1
InChIInChI=1S/C19H19N3O3S/c1-13-7-9-14(10-8-13)20-17(23)11-22(2)18(24)12-26-19-21-15-5-3-4-6-16(15)25-19/h3-10H,11-12H2,1-2H3,(H,20,23)
InChIKeyUEHDWCCMDONCTF-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.33
Rot. Bonds6

About 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-methylamino]-N-(4-methylphenyl)acetamide

2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-methylamino]-N-(4-methylphenyl)acetamide (PubChem CID 2620903) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-methylamino]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-methylamino]-N-(4-methylphenyl)acetamide
PubChem CID2620903
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-methylamino]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)CSc2nc3ccccc3o2)cc1
InChIInChI=1S/C19H19N3O3S/c1-13-7-9-14(10-8-13)20-17(23)11-22(2)18(24)12-26-19-21-15-5-3-4-6-16(15)25-19/h3-10H,11-12H2,1-2H3,(H,20,23)
InChIKeyUEHDWCCMDONCTF-UHFFFAOYSA-N
XLogP3.33
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-methylamino]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-methylamino]-N-(4-methylphenyl)acetamide (CID 2620903) is 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-methylamino]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-methylamino]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-methylamino]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CN(C)C(=O)CSc2nc3ccccc3o2)cc1.
What is the InChIKey of 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-methylamino]-N-(4-methylphenyl)acetamide?
The InChIKey is UEHDWCCMDONCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-13-7-9-14(10-8-13)20-17(23)11-22(2)18(24)12-26-19-21-15-5-3-4-6-16(15)25-19/h3-10H,11-12H2,1-2H3,(H,20,23).
What are the key properties of 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-methylamino]-N-(4-methylphenyl)acetamide?
2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-methylamino]-N-(4-methylphenyl)acetamide has a molecular weight of 369.45 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-methylamino]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 2620903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).