2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-[2-[4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-hydroxyphenyl]propan-2-yl]-2-hydroxyphenyl]acetamide

C33H28N4O6S2 — CID 17324972

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-[2-[4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-hydroxyphenyl]propan-2-yl]-2-hydroxyphenyl]acetamide
SMILESCC(C)(c1ccc(NC(=O)CSc2nc3ccccc3o2)c(O)c1)c1ccc(NC(=O)CSc2nc3ccccc3o2)c(O)c1
InChIInChI=1S/C33H28N4O6S2/c1-33(2,19-11-13-21(25(38)15-19)34-29(40)17-44-31-36-23-7-3-5-9-27(23)42-31)20-12-14-22(26(39)16-20)35-30(41)18-45-32-37-24-8-4-6-10-28(24)43-32/h3-16,38-39H,17-18H2,1-2H3,(H,34,40)(H,35,41)
InChIKeyJSAIRMRFWCKMJF-UHFFFAOYSA-N
MW640.74 g/mol
LogP7.17
Rot. Bonds10

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-[2-[4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-hydroxyphenyl]propan-2-yl]-2-hydroxyphenyl]acetamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-[2-[4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-hydroxyphenyl]propan-2-yl]-2-hydroxyphenyl]acetamide (PubChem CID 17324972) has the molecular formula C33H28N4O6S2 and a molecular weight of 640.74 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-[2-[4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-hydroxyphenyl]propan-2-yl]-2-hydroxyphenyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-[2-[4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-hydroxyphenyl]propan-2-yl]-2-hydroxyphenyl]acetamide
PubChem CID17324972
Molecular FormulaC33H28N4O6S2
Molecular Weight640.74 g/mol
Exact Mass640.15
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-[2-[4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-hydroxyphenyl]propan-2-yl]-2-hydroxyphenyl]acetamide
SMILESCC(C)(c1ccc(NC(=O)CSc2nc3ccccc3o2)c(O)c1)c1ccc(NC(=O)CSc2nc3ccccc3o2)c(O)c1
InChIInChI=1S/C33H28N4O6S2/c1-33(2,19-11-13-21(25(38)15-19)34-29(40)17-44-31-36-23-7-3-5-9-27(23)42-31)20-12-14-22(26(39)16-20)35-30(41)18-45-32-37-24-8-4-6-10-28(24)43-32/h3-16,38-39H,17-18H2,1-2H3,(H,34,40)(H,35,41)
InChIKeyJSAIRMRFWCKMJF-UHFFFAOYSA-N
XLogP7.17
TPSA150.72 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.74
LogP ≤ 57.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-[2-[4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-hydroxyphenyl]propan-2-yl]-2-hydroxyphenyl]acetamide with MolForge

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-chlorophenyl)acetamide
CID 708751
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4,5-dimethoxy-2-methylphenyl)acetamide
CID 26876968
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-chloro-2,5-dimethoxyphenyl)acetamide
CID 9438955
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-methylphenyl)acetamide
CID 742356
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-propan-2-yloxyphenyl)acetamide
CID 38114418
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-nitrophenyl)acetamide
CID 596702
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2,4-dimethylanilino)acetohydrazide
CID 9432141
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-chloro-4-methylphenyl)acetamide
CID 975863
2-(1,3-benzoxazol-2-ylsulfanyl)-N-pyridin-3-ylacetamide
CID 12706412
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-chlorophenyl)acetamide
CID 7963523
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 7696701
2-(1,3-benzoxazol-2-ylsulfanyl)-N-pentan-3-ylacetamide
CID 2693066

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-[2-[4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-hydroxyphenyl]propan-2-yl]-2-hydroxyphenyl]acetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-[2-[4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-hydroxyphenyl]propan-2-yl]-2-hydroxyphenyl]acetamide (CID 17324972) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-[2-[4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-hydroxyphenyl]propan-2-yl]-2-hydroxyphenyl]acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-[2-[4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-hydroxyphenyl]propan-2-yl]-2-hydroxyphenyl]acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-[2-[4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-hydroxyphenyl]propan-2-yl]-2-hydroxyphenyl]acetamide is CC(C)(c1ccc(NC(=O)CSc2nc3ccccc3o2)c(O)c1)c1ccc(NC(=O)CSc2nc3ccccc3o2)c(O)c1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-[2-[4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-hydroxyphenyl]propan-2-yl]-2-hydroxyphenyl]acetamide?
The InChIKey is JSAIRMRFWCKMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N4O6S2/c1-33(2,19-11-13-21(25(38)15-19)34-29(40)17-44-31-36-23-7-3-5-9-27(23)42-31)20-12-14-22(26(39)16-20)35-30(41)18-45-32-37-24-8-4-6-10-28(24)43-32/h3-16,38-39H,17-18H2,1-2H3,(H,34,40)(H,35,41).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-[2-[4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-hydroxyphenyl]propan-2-yl]-2-hydroxyphenyl]acetamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-[2-[4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-hydroxyphenyl]propan-2-yl]-2-hydroxyphenyl]acetamide has a molecular weight of 640.74 g/mol, XLogP of 7.17, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-[2-[4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-hydroxyphenyl]propan-2-yl]-2-hydroxyphenyl]acetamide is sourced from PubChem (CID 17324972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).