N-[(S)-dimethoxyphosphoryl-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methylbenzamide

C20H22N3O5P — CID 34116829

IUPACN-[(S)-dimethoxyphosphoryl-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methylbenzamide
SMILESCOP(=O)(OC)[C@H](NC(=O)c1ccc(C)cc1)c1nnc(-c2ccc(C)cc2)o1
InChIInChI=1S/C20H22N3O5P/c1-13-5-9-15(10-6-13)17(24)21-20(29(25,26-3)27-4)19-23-22-18(28-19)16-11-7-14(2)8-12-16/h5-12,20H,1-4H3,(H,21,24)/t20-/m0/s1
InChIKeyFINALWMCESGHNL-FQEVSTJZSA-N
MW415.39 g/mol
LogP4.27
Rot. Bonds7

About N-[(S)-dimethoxyphosphoryl-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methylbenzamide

N-[(S)-dimethoxyphosphoryl-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methylbenzamide (PubChem CID 34116829) has the molecular formula C20H22N3O5P and a molecular weight of 415.39 g/mol. Its IUPAC name is N-[(S)-dimethoxyphosphoryl-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(S)-dimethoxyphosphoryl-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methylbenzamide
PubChem CID34116829
Molecular FormulaC20H22N3O5P
Molecular Weight415.39 g/mol
Exact Mass415.13
IUPAC NameN-[(S)-dimethoxyphosphoryl-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methylbenzamide
SMILESCOP(=O)(OC)[C@H](NC(=O)c1ccc(C)cc1)c1nnc(-c2ccc(C)cc2)o1
InChIInChI=1S/C20H22N3O5P/c1-13-5-9-15(10-6-13)17(24)21-20(29(25,26-3)27-4)19-23-22-18(28-19)16-11-7-14(2)8-12-16/h5-12,20H,1-4H3,(H,21,24)/t20-/m0/s1
InChIKeyFINALWMCESGHNL-FQEVSTJZSA-N
XLogP4.27
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-dimethoxyphosphoryl-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methylbenzamide?
The IUPAC name of N-[(S)-dimethoxyphosphoryl-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methylbenzamide (CID 34116829) is N-[(S)-dimethoxyphosphoryl-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methylbenzamide.
What is the SMILES notation for N-[(S)-dimethoxyphosphoryl-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methylbenzamide?
The canonical SMILES for N-[(S)-dimethoxyphosphoryl-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methylbenzamide is COP(=O)(OC)[C@H](NC(=O)c1ccc(C)cc1)c1nnc(-c2ccc(C)cc2)o1.
What is the InChIKey of N-[(S)-dimethoxyphosphoryl-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methylbenzamide?
The InChIKey is FINALWMCESGHNL-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H22N3O5P/c1-13-5-9-15(10-6-13)17(24)21-20(29(25,26-3)27-4)19-23-22-18(28-19)16-11-7-14(2)8-12-16/h5-12,20H,1-4H3,(H,21,24)/t20-/m0/s1.
What are the key properties of N-[(S)-dimethoxyphosphoryl-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methylbenzamide?
N-[(S)-dimethoxyphosphoryl-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methylbenzamide has a molecular weight of 415.39 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-dimethoxyphosphoryl-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methylbenzamide is sourced from PubChem (CID 34116829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).