2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(diethoxyphosphorylmethyl)phenyl]acetamide

C20H23N2O5PS — CID 5299506

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(diethoxyphosphorylmethyl)phenyl]acetamide
SMILESCCOP(=O)(Cc1ccc(NC(=O)CSc2nc3ccccc3o2)cc1)OCC
InChIInChI=1S/C20H23N2O5PS/c1-3-25-28(24,26-4-2)13-15-9-11-16(12-10-15)21-19(23)14-29-20-22-17-7-5-6-8-18(17)27-20/h5-12H,3-4,13-14H2,1-2H3,(H,21,23)
InChIKeyYECQPMNIJPLVJY-UHFFFAOYSA-N
MW434.45 g/mol
LogP5.32
Rot. Bonds10

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(diethoxyphosphorylmethyl)phenyl]acetamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(diethoxyphosphorylmethyl)phenyl]acetamide (PubChem CID 5299506) has the molecular formula C20H23N2O5PS and a molecular weight of 434.45 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(diethoxyphosphorylmethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(diethoxyphosphorylmethyl)phenyl]acetamide
PubChem CID5299506
Molecular FormulaC20H23N2O5PS
Molecular Weight434.45 g/mol
Exact Mass434.11
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(diethoxyphosphorylmethyl)phenyl]acetamide
SMILESCCOP(=O)(Cc1ccc(NC(=O)CSc2nc3ccccc3o2)cc1)OCC
InChIInChI=1S/C20H23N2O5PS/c1-3-25-28(24,26-4-2)13-15-9-11-16(12-10-15)21-19(23)14-29-20-22-17-7-5-6-8-18(17)27-20/h5-12H,3-4,13-14H2,1-2H3,(H,21,23)
InChIKeyYECQPMNIJPLVJY-UHFFFAOYSA-N
XLogP5.32
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.45
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(pyridin-4-ylmethoxy)phenyl]acetamide
CID 166195351
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-methylphenyl)acetamide
CID 742356
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-(1,3-benzoxazol-2-ylsulfanyl)-N-pentan-3-ylacetamide
CID 2693066
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
CID 9006404
N-[4-(diethoxyphosphorylmethyl)phenyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 3868557
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(3,4-diethoxyphenyl)carbamoyl]acetamide
CID 7756293
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-propan-2-yloxyphenyl)acetamide
CID 38114418
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-chloro-3-fluorophenyl)acetamide
CID 1219106
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]acetamide
CID 46855155
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 1018895

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(diethoxyphosphorylmethyl)phenyl]acetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(diethoxyphosphorylmethyl)phenyl]acetamide (CID 5299506) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(diethoxyphosphorylmethyl)phenyl]acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(diethoxyphosphorylmethyl)phenyl]acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(diethoxyphosphorylmethyl)phenyl]acetamide is CCOP(=O)(Cc1ccc(NC(=O)CSc2nc3ccccc3o2)cc1)OCC.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(diethoxyphosphorylmethyl)phenyl]acetamide?
The InChIKey is YECQPMNIJPLVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N2O5PS/c1-3-25-28(24,26-4-2)13-15-9-11-16(12-10-15)21-19(23)14-29-20-22-17-7-5-6-8-18(17)27-20/h5-12H,3-4,13-14H2,1-2H3,(H,21,23).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(diethoxyphosphorylmethyl)phenyl]acetamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(diethoxyphosphorylmethyl)phenyl]acetamide has a molecular weight of 434.45 g/mol, XLogP of 5.32, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(diethoxyphosphorylmethyl)phenyl]acetamide is sourced from PubChem (CID 5299506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).