N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-diethoxyphosphorylpropanamide

C13H21N2O5PS — CID 71724169

IUPACN-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-diethoxyphosphorylpropanamide
SMILESCCOP(=O)(CCC(=O)Nc1nc(C)c(C(C)=O)s1)OCC
InChIInChI=1S/C13H21N2O5PS/c1-5-19-21(18,20-6-2)8-7-11(17)15-13-14-9(3)12(22-13)10(4)16/h5-8H2,1-4H3,(H,14,15,17)
InChIKeySSRIERGZYQFAHH-UHFFFAOYSA-N
MW348.36 g/mol
LogP3.25
Rot. Bonds9

About N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-diethoxyphosphorylpropanamide

N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-diethoxyphosphorylpropanamide (PubChem CID 71724169) has the molecular formula C13H21N2O5PS and a molecular weight of 348.36 g/mol. Its IUPAC name is N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-diethoxyphosphorylpropanamide.

Molecular Properties

Compound NameN-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-diethoxyphosphorylpropanamide
PubChem CID71724169
Molecular FormulaC13H21N2O5PS
Molecular Weight348.36 g/mol
Exact Mass348.09
IUPAC NameN-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-diethoxyphosphorylpropanamide
SMILESCCOP(=O)(CCC(=O)Nc1nc(C)c(C(C)=O)s1)OCC
InChIInChI=1S/C13H21N2O5PS/c1-5-19-21(18,20-6-2)8-7-11(17)15-13-14-9(3)12(22-13)10(4)16/h5-8H2,1-4H3,(H,14,15,17)
InChIKeySSRIERGZYQFAHH-UHFFFAOYSA-N
XLogP3.25
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 53.25
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-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-diethoxyphosphorylpropanamide?
The IUPAC name of N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-diethoxyphosphorylpropanamide (CID 71724169) is N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-diethoxyphosphorylpropanamide.
What is the SMILES notation for N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-diethoxyphosphorylpropanamide?
The canonical SMILES for N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-diethoxyphosphorylpropanamide is CCOP(=O)(CCC(=O)Nc1nc(C)c(C(C)=O)s1)OCC.
What is the InChIKey of N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-diethoxyphosphorylpropanamide?
The InChIKey is SSRIERGZYQFAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N2O5PS/c1-5-19-21(18,20-6-2)8-7-11(17)15-13-14-9(3)12(22-13)10(4)16/h5-8H2,1-4H3,(H,14,15,17).
What are the key properties of N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-diethoxyphosphorylpropanamide?
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-diethoxyphosphorylpropanamide has a molecular weight of 348.36 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-diethoxyphosphorylpropanamide is sourced from PubChem (CID 71724169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).