N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(4-methylsulfonylphenyl)-1,2-oxazol-4-yl]propanamide

C24H29N2O7PS — CID 87890022

IUPACN-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(4-methylsulfonylphenyl)-1,2-oxazol-4-yl]propanamide
SMILESCCOP(=O)(Cc1ccc(NC(=O)CCc2cnoc2-c2ccc(S(C)(=O)=O)cc2)cc1)OCC
InChIInChI=1S/C24H29N2O7PS/c1-4-31-34(28,32-5-2)17-18-6-11-21(12-7-18)26-23(27)15-10-20-16-25-33-24(20)19-8-13-22(14-9-19)35(3,29)30/h6-9,11-14,16H,4-5,10,15,17H2,1-3H3,(H,26,27)
InChIKeyZLJGFIXDCYVOAA-UHFFFAOYSA-N
MW520.54 g/mol
LogP5.08
Rot. Bonds12

About N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(4-methylsulfonylphenyl)-1,2-oxazol-4-yl]propanamide

N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(4-methylsulfonylphenyl)-1,2-oxazol-4-yl]propanamide (PubChem CID 87890022) has the molecular formula C24H29N2O7PS and a molecular weight of 520.54 g/mol. Its IUPAC name is N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(4-methylsulfonylphenyl)-1,2-oxazol-4-yl]propanamide.

Molecular Properties

Compound NameN-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(4-methylsulfonylphenyl)-1,2-oxazol-4-yl]propanamide
PubChem CID87890022
Molecular FormulaC24H29N2O7PS
Molecular Weight520.54 g/mol
Exact Mass520.14
IUPAC NameN-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(4-methylsulfonylphenyl)-1,2-oxazol-4-yl]propanamide
SMILESCCOP(=O)(Cc1ccc(NC(=O)CCc2cnoc2-c2ccc(S(C)(=O)=O)cc2)cc1)OCC
InChIInChI=1S/C24H29N2O7PS/c1-4-31-34(28,32-5-2)17-18-6-11-21(12-7-18)26-23(27)15-10-20-16-25-33-24(20)19-8-13-22(14-9-19)35(3,29)30/h6-9,11-14,16H,4-5,10,15,17H2,1-3H3,(H,26,27)
InChIKeyZLJGFIXDCYVOAA-UHFFFAOYSA-N
XLogP5.08
TPSA124.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.54
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide
CID 10276319
N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]propanamide
CID 87890103
N-[4-(diethoxyphosphorylmethyl)phenyl]-4-(5-phenyl-1,2-oxazol-4-yl)butanamide
CID 22221010
3-[5-(4-chloro-3-fluorophenyl)-1,2-oxazol-4-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide
CID 87889750
N-[4-(dimethoxyphosphorylmethyl)phenyl]-3-[5-(4-methylphenyl)-1,2-oxazol-4-yl]propanamide
CID 87889954
N-[4-(2-diethoxyphosphorylethyl)phenyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide
CID 22221166
N-[4-(dimethoxyphosphorylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide
CID 87889547
N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(2,4-difluorophenyl)-1,2-oxazol-4-yl]propanamide
CID 87889597
N-[4-(diethoxyphosphorylmethyl)phenyl]-3-(3-methyl-5-phenyl-1,2-oxazol-4-yl)propanamide
CID 86591382
3-[5-(4-methylsulfonylphenyl)-1,2-oxazol-4-yl]propan-1-ol
CID 22221077
2-amino-N-[4-(diethoxyphosphorylmethyl)phenyl]acetamide;hydrochloride
CID 87467855
[5-(4-methylsulfonylphenyl)-1,2-oxazol-4-yl]methanamine
CID 65239749

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(4-methylsulfonylphenyl)-1,2-oxazol-4-yl]propanamide?
The IUPAC name of N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(4-methylsulfonylphenyl)-1,2-oxazol-4-yl]propanamide (CID 87890022) is N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(4-methylsulfonylphenyl)-1,2-oxazol-4-yl]propanamide.
What is the SMILES notation for N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(4-methylsulfonylphenyl)-1,2-oxazol-4-yl]propanamide?
The canonical SMILES for N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(4-methylsulfonylphenyl)-1,2-oxazol-4-yl]propanamide is CCOP(=O)(Cc1ccc(NC(=O)CCc2cnoc2-c2ccc(S(C)(=O)=O)cc2)cc1)OCC.
What is the InChIKey of N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(4-methylsulfonylphenyl)-1,2-oxazol-4-yl]propanamide?
The InChIKey is ZLJGFIXDCYVOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N2O7PS/c1-4-31-34(28,32-5-2)17-18-6-11-21(12-7-18)26-23(27)15-10-20-16-25-33-24(20)19-8-13-22(14-9-19)35(3,29)30/h6-9,11-14,16H,4-5,10,15,17H2,1-3H3,(H,26,27).
What are the key properties of N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(4-methylsulfonylphenyl)-1,2-oxazol-4-yl]propanamide?
N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(4-methylsulfonylphenyl)-1,2-oxazol-4-yl]propanamide has a molecular weight of 520.54 g/mol, XLogP of 5.08, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(4-methylsulfonylphenyl)-1,2-oxazol-4-yl]propanamide is sourced from PubChem (CID 87890022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).