N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2-propan-2-ylphenoxy)acetohydrazide

C20H21N3O4S — CID 9471387

IUPACN'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2-propan-2-ylphenoxy)acetohydrazide
SMILESCC(C)c1ccccc1OCC(=O)NNC(=O)CSc1nc2ccccc2o1
InChIInChI=1S/C20H21N3O4S/c1-13(2)14-7-3-5-9-16(14)26-11-18(24)22-23-19(25)12-28-20-21-15-8-4-6-10-17(15)27-20/h3-10,13H,11-12H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyXXUHEMMUMZQFOE-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.27
Rot. Bonds7

About N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2-propan-2-ylphenoxy)acetohydrazide

N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2-propan-2-ylphenoxy)acetohydrazide (PubChem CID 9471387) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2-propan-2-ylphenoxy)acetohydrazide.

Molecular Properties

Compound NameN'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2-propan-2-ylphenoxy)acetohydrazide
PubChem CID9471387
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC NameN'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2-propan-2-ylphenoxy)acetohydrazide
SMILESCC(C)c1ccccc1OCC(=O)NNC(=O)CSc1nc2ccccc2o1
InChIInChI=1S/C20H21N3O4S/c1-13(2)14-7-3-5-9-16(14)26-11-18(24)22-23-19(25)12-28-20-21-15-8-4-6-10-17(15)27-20/h3-10,13H,11-12H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyXXUHEMMUMZQFOE-UHFFFAOYSA-N
XLogP3.27
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2-chloro-4-fluorophenoxy)acetohydrazide
CID 9427931
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(4-chlorophenoxy)acetohydrazide
CID 4811629
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]acetamide
CID 55902043
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-propan-2-yloxyphenyl)acetamide
CID 38114418
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(2-propan-2-ylphenoxy)acetamide
CID 16581002
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[1-(2-methylphenyl)ethyl]acetamide
CID 51140242
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2,5-dimethylphenyl)sulfanylacetohydrazide
CID 9471446
2-(1,3-benzoxazol-2-ylsulfanyl)-N-pentan-3-ylacetamide
CID 2693066
(2R)-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid
CID 79009461
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-phenylbenzohydrazide
CID 9471511
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]furan-2-carbohydrazide
CID 7756427
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[[(2S)-butan-2-yl]carbamoyl]acetamide
CID 7756631

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2-propan-2-ylphenoxy)acetohydrazide?
The IUPAC name of N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2-propan-2-ylphenoxy)acetohydrazide (CID 9471387) is N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2-propan-2-ylphenoxy)acetohydrazide.
What is the SMILES notation for N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2-propan-2-ylphenoxy)acetohydrazide?
The canonical SMILES for N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2-propan-2-ylphenoxy)acetohydrazide is CC(C)c1ccccc1OCC(=O)NNC(=O)CSc1nc2ccccc2o1.
What is the InChIKey of N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2-propan-2-ylphenoxy)acetohydrazide?
The InChIKey is XXUHEMMUMZQFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-13(2)14-7-3-5-9-16(14)26-11-18(24)22-23-19(25)12-28-20-21-15-8-4-6-10-17(15)27-20/h3-10,13H,11-12H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2-propan-2-ylphenoxy)acetohydrazide?
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2-propan-2-ylphenoxy)acetohydrazide has a molecular weight of 399.47 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2-propan-2-ylphenoxy)acetohydrazide is sourced from PubChem (CID 9471387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).