N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenoxy)-5-[(3R)-oxolan-3-yl]oxybenzamide

C26H31N2O9PS2 — CID 58266162

IUPACN-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenoxy)-5-[(3R)-oxolan-3-yl]oxybenzamide
SMILESCCOP(=O)(Cc1csc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(O[C@@H]3CCOC3)c2)n1)OCC
InChIInChI=1S/C26H31N2O9PS2/c1-4-34-38(30,35-5-2)16-19-17-39-26(27-19)28-25(29)18-12-22(14-23(13-18)37-21-10-11-33-15-21)36-20-6-8-24(9-7-20)40(3,31)32/h6-9,12-14,17,21H,4-5,10-11,15-16H2,1-3H3,(H,27,28,29)/t21-/m1/s1
InChIKeyOBYSKORHPUBUHA-OAQYLSRUSA-N
MW610.65 g/mol
LogP5.53
Rot. Bonds13

About N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenoxy)-5-[(3R)-oxolan-3-yl]oxybenzamide

N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenoxy)-5-[(3R)-oxolan-3-yl]oxybenzamide (PubChem CID 58266162) has the molecular formula C26H31N2O9PS2 and a molecular weight of 610.65 g/mol. Its IUPAC name is N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenoxy)-5-[(3R)-oxolan-3-yl]oxybenzamide.

Molecular Properties

Compound NameN-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenoxy)-5-[(3R)-oxolan-3-yl]oxybenzamide
PubChem CID58266162
Molecular FormulaC26H31N2O9PS2
Molecular Weight610.65 g/mol
Exact Mass610.12
IUPAC NameN-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenoxy)-5-[(3R)-oxolan-3-yl]oxybenzamide
SMILESCCOP(=O)(Cc1csc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(O[C@@H]3CCOC3)c2)n1)OCC
InChIInChI=1S/C26H31N2O9PS2/c1-4-34-38(30,35-5-2)16-19-17-39-26(27-19)28-25(29)18-12-22(14-23(13-18)37-21-10-11-33-15-21)36-20-6-8-24(9-7-20)40(3,31)32/h6-9,12-14,17,21H,4-5,10-11,15-16H2,1-3H3,(H,27,28,29)/t21-/m1/s1
InChIKeyOBYSKORHPUBUHA-OAQYLSRUSA-N
XLogP5.53
TPSA139.35 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500610.65
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenoxy)-5-[(3R)-oxolan-3-yl]oxybenzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenoxy)-5-[(3R)-oxolan-3-yl]oxybenzamide?
The IUPAC name of N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenoxy)-5-[(3R)-oxolan-3-yl]oxybenzamide (CID 58266162) is N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenoxy)-5-[(3R)-oxolan-3-yl]oxybenzamide.
What is the SMILES notation for N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenoxy)-5-[(3R)-oxolan-3-yl]oxybenzamide?
The canonical SMILES for N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenoxy)-5-[(3R)-oxolan-3-yl]oxybenzamide is CCOP(=O)(Cc1csc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(O[C@@H]3CCOC3)c2)n1)OCC.
What is the InChIKey of N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenoxy)-5-[(3R)-oxolan-3-yl]oxybenzamide?
The InChIKey is OBYSKORHPUBUHA-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H31N2O9PS2/c1-4-34-38(30,35-5-2)16-19-17-39-26(27-19)28-25(29)18-12-22(14-23(13-18)37-21-10-11-33-15-21)36-20-6-8-24(9-7-20)40(3,31)32/h6-9,12-14,17,21H,4-5,10-11,15-16H2,1-3H3,(H,27,28,29)/t21-/m1/s1.
What are the key properties of N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenoxy)-5-[(3R)-oxolan-3-yl]oxybenzamide?
N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenoxy)-5-[(3R)-oxolan-3-yl]oxybenzamide has a molecular weight of 610.65 g/mol, XLogP of 5.53, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenoxy)-5-[(3R)-oxolan-3-yl]oxybenzamide is sourced from PubChem (CID 58266162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).