4-[methyl-[4-[2-(3-pyridin-4-ylphenyl)ethoxy]phenyl]sulfanylphosphoryl]oxane-4-carboxamide

C26H29N2O4PS — CID 142895658

IUPAC4-[methyl-[4-[2-(3-pyridin-4-ylphenyl)ethoxy]phenyl]sulfanylphosphoryl]oxane-4-carboxamide
SMILESCP(=O)(Sc1ccc(OCCc2cccc(-c3ccncc3)c2)cc1)C1(C(N)=O)CCOCC1
InChIInChI=1S/C26H29N2O4PS/c1-33(30,26(25(27)29)12-17-31-18-13-26)34-24-7-5-23(6-8-24)32-16-11-20-3-2-4-22(19-20)21-9-14-28-15-10-21/h2-10,14-15,19H,11-13,16-18H2,1H3,(H2,27,29)
InChIKeyTYGCXDNRSOAPOK-UHFFFAOYSA-N
MW496.57 g/mol
LogP5.40
Rot. Bonds9

About 4-[methyl-[4-[2-(3-pyridin-4-ylphenyl)ethoxy]phenyl]sulfanylphosphoryl]oxane-4-carboxamide

4-[methyl-[4-[2-(3-pyridin-4-ylphenyl)ethoxy]phenyl]sulfanylphosphoryl]oxane-4-carboxamide (PubChem CID 142895658) has the molecular formula C26H29N2O4PS and a molecular weight of 496.57 g/mol. Its IUPAC name is 4-[methyl-[4-[2-(3-pyridin-4-ylphenyl)ethoxy]phenyl]sulfanylphosphoryl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-[methyl-[4-[2-(3-pyridin-4-ylphenyl)ethoxy]phenyl]sulfanylphosphoryl]oxane-4-carboxamide
PubChem CID142895658
Molecular FormulaC26H29N2O4PS
Molecular Weight496.57 g/mol
Exact Mass496.16
IUPAC Name4-[methyl-[4-[2-(3-pyridin-4-ylphenyl)ethoxy]phenyl]sulfanylphosphoryl]oxane-4-carboxamide
SMILESCP(=O)(Sc1ccc(OCCc2cccc(-c3ccncc3)c2)cc1)C1(C(N)=O)CCOCC1
InChIInChI=1S/C26H29N2O4PS/c1-33(30,26(25(27)29)12-17-31-18-13-26)34-24-7-5-23(6-8-24)32-16-11-20-3-2-4-22(19-20)21-9-14-28-15-10-21/h2-10,14-15,19H,11-13,16-18H2,1H3,(H2,27,29)
InChIKeyTYGCXDNRSOAPOK-UHFFFAOYSA-N
XLogP5.40
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.57
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide
CID 142185876
4-[[4-[3-[(3,5-dimethoxyphenyl)methoxy]propoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide
CID 142186180
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-[(4-cyclohepta-1,4,6-trien-1-ylbenzoyl)amino]propoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide
CID 142186420
4-[4-[3-[3-(4-aminophenyl)phenyl]propoxy]phenyl]sulfinyloxane-4-carboxamide
CID 142895523
4-[[3-(4-methoxyphenyl)phenyl]methyl]-N-(2-pyridin-4-ylethyl)oxane-4-carboxamide
CID 110075872
N-hydroxy-1-(2-methoxyethyl)-4-[4-[2-(3-pyridin-4-ylphenyl)ethoxy]phenyl]sulfonylpiperidine-4-carboxamide;dihydrochloride
CID 162334808
4-[4-[3-(3-methylphenyl)propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 142186365
4-[[3-(4-methoxyphenyl)phenyl]methyl]-N-(pyridin-4-ylmethyl)oxane-4-carboxamide
CID 110075870
N-(2-hydroxypropyl)-4-[(3-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide
CID 110083079
N-[(4-fluorophenyl)methyl]-4-[(3-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide
CID 129458157

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[4-[2-(3-pyridin-4-ylphenyl)ethoxy]phenyl]sulfanylphosphoryl]oxane-4-carboxamide?
The IUPAC name of 4-[methyl-[4-[2-(3-pyridin-4-ylphenyl)ethoxy]phenyl]sulfanylphosphoryl]oxane-4-carboxamide (CID 142895658) is 4-[methyl-[4-[2-(3-pyridin-4-ylphenyl)ethoxy]phenyl]sulfanylphosphoryl]oxane-4-carboxamide.
What is the SMILES notation for 4-[methyl-[4-[2-(3-pyridin-4-ylphenyl)ethoxy]phenyl]sulfanylphosphoryl]oxane-4-carboxamide?
The canonical SMILES for 4-[methyl-[4-[2-(3-pyridin-4-ylphenyl)ethoxy]phenyl]sulfanylphosphoryl]oxane-4-carboxamide is CP(=O)(Sc1ccc(OCCc2cccc(-c3ccncc3)c2)cc1)C1(C(N)=O)CCOCC1.
What is the InChIKey of 4-[methyl-[4-[2-(3-pyridin-4-ylphenyl)ethoxy]phenyl]sulfanylphosphoryl]oxane-4-carboxamide?
The InChIKey is TYGCXDNRSOAPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N2O4PS/c1-33(30,26(25(27)29)12-17-31-18-13-26)34-24-7-5-23(6-8-24)32-16-11-20-3-2-4-22(19-20)21-9-14-28-15-10-21/h2-10,14-15,19H,11-13,16-18H2,1H3,(H2,27,29).
What are the key properties of 4-[methyl-[4-[2-(3-pyridin-4-ylphenyl)ethoxy]phenyl]sulfanylphosphoryl]oxane-4-carboxamide?
4-[methyl-[4-[2-(3-pyridin-4-ylphenyl)ethoxy]phenyl]sulfanylphosphoryl]oxane-4-carboxamide has a molecular weight of 496.57 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[4-[2-(3-pyridin-4-ylphenyl)ethoxy]phenyl]sulfanylphosphoryl]oxane-4-carboxamide is sourced from PubChem (CID 142895658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).