4-[[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide

C22H25N2O5PS2 — CID 142185876

IUPAC4-[[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide
SMILESCP(=O)(Sc1ccc(OCCSc2nc3ccccc3o2)cc1)C1(C(N)=O)CCOCC1
InChIInChI=1S/C22H25N2O5PS2/c1-30(26,22(20(23)25)10-12-27-13-11-22)32-17-8-6-16(7-9-17)28-14-15-31-21-24-18-4-2-3-5-19(18)29-21/h2-9H,10-15H2,1H3,(H2,23,25)
InChIKeyZFFLMGSESSVMKA-UHFFFAOYSA-N
MW492.56 g/mol
LogP5.03
Rot. Bonds9

About 4-[[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide

4-[[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide (PubChem CID 142185876) has the molecular formula C22H25N2O5PS2 and a molecular weight of 492.56 g/mol. Its IUPAC name is 4-[[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-[[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide
PubChem CID142185876
Molecular FormulaC22H25N2O5PS2
Molecular Weight492.56 g/mol
Exact Mass492.09
IUPAC Name4-[[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide
SMILESCP(=O)(Sc1ccc(OCCSc2nc3ccccc3o2)cc1)C1(C(N)=O)CCOCC1
InChIInChI=1S/C22H25N2O5PS2/c1-30(26,22(20(23)25)10-12-27-13-11-22)32-17-8-6-16(7-9-17)28-14-15-31-21-24-18-4-2-3-5-19(18)29-21/h2-9H,10-15H2,1H3,(H2,23,25)
InChIKeyZFFLMGSESSVMKA-UHFFFAOYSA-N
XLogP5.03
TPSA104.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.56
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[4-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide
CID 142185869
4-[methyl-[4-[(E)-2-methyl-3-phenylprop-2-enoxy]phenyl]sulfanylphosphoryl]oxane-4-carboxamide
CID 142186300
4-[[4-[3-[(3,5-dimethoxyphenyl)methoxy]propoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide
CID 142186180
4-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 10206781
4-[[4-[3-[(4-cyclohepta-1,4,6-trien-1-ylbenzoyl)amino]propoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide
CID 142186420
4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]aniline
CID 43174518
(E)-1-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 170694508
2-(4-chlorophenoxy)ethyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7835978
hydrazinyl 3-(1,3-benzoxazol-2-ylsulfanyl)propanoate
CID 66337338
6-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-methylsulfanyl-2-pyridinyl)hexanamide
CID 69278120
6-(1,3-benzoxazol-2-ylsulfanyl)hexan-3-one
CID 104623359
4-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethoxy]benzohydrazide
CID 106926311

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide?
The IUPAC name of 4-[[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide (CID 142185876) is 4-[[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide.
What is the SMILES notation for 4-[[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide?
The canonical SMILES for 4-[[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide is CP(=O)(Sc1ccc(OCCSc2nc3ccccc3o2)cc1)C1(C(N)=O)CCOCC1.
What is the InChIKey of 4-[[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide?
The InChIKey is ZFFLMGSESSVMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N2O5PS2/c1-30(26,22(20(23)25)10-12-27-13-11-22)32-17-8-6-16(7-9-17)28-14-15-31-21-24-18-4-2-3-5-19(18)29-21/h2-9H,10-15H2,1H3,(H2,23,25).
What are the key properties of 4-[[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide?
4-[[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide has a molecular weight of 492.56 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide is sourced from PubChem (CID 142185876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).