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

C18H18N2O2S2 — CID 24644607

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
SMILESCc1ccc(SCCNC(=O)CSc2nc3ccccc3o2)cc1
InChIInChI=1S/C18H18N2O2S2/c1-13-6-8-14(9-7-13)23-11-10-19-17(21)12-24-18-20-15-4-2-3-5-16(15)22-18/h2-9H,10-12H2,1H3,(H,19,21)
InChIKeyANXDHQITBXMMBY-UHFFFAOYSA-N
MW358.49 g/mol
LogP4.14
Rot. Bonds7

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

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide (PubChem CID 24644607) has the molecular formula C18H18N2O2S2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
PubChem CID24644607
Molecular FormulaC18H18N2O2S2
Molecular Weight358.49 g/mol
Exact Mass358.08
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
SMILESCc1ccc(SCCNC(=O)CSc2nc3ccccc3o2)cc1
InChIInChI=1S/C18H18N2O2S2/c1-13-6-8-14(9-7-13)23-11-10-19-17(21)12-24-18-20-15-4-2-3-5-16(15)22-18/h2-9H,10-12H2,1H3,(H,19,21)
InChIKeyANXDHQITBXMMBY-UHFFFAOYSA-N
XLogP4.14
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-hydroxypropyl)acetamide
CID 5128603
2-(1,3-benzoxazol-2-ylsulfanyl)-N-hexylacetamide
CID 51156174
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-hydroxypentyl)acetamide
CID 107319253
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-hydroxypentyl)acetamide
CID 107300487
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2,5-dimethylphenyl)sulfanylacetohydrazide
CID 9471446
2-(2-chlorophenyl)sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 7604280
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 2586084
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]acetamide
CID 121120797
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]acetamide
CID 8757155
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-methylphenyl)acetamide
CID 742356
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(3-fluorophenyl)ethyl]acetamide
CID 26463191
4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid
CID 81064879

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide (CID 24644607) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide is Cc1ccc(SCCNC(=O)CSc2nc3ccccc3o2)cc1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The InChIKey is ANXDHQITBXMMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S2/c1-13-6-8-14(9-7-13)23-11-10-19-17(21)12-24-18-20-15-4-2-3-5-16(15)22-18/h2-9H,10-12H2,1H3,(H,19,21).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide has a molecular weight of 358.49 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide is sourced from PubChem (CID 24644607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).