N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(3R)-oxolan-3-yl]oxybenzamide;methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(3R)-oxolan-3-yl]oxybenzoate

C39H55N2O14PS — CID 158717510

About N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(3R)-oxolan-3-yl]oxybenzamide;methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(3R)-oxolan-3-yl]oxybenzoate

N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(3R)-oxolan-3-yl]oxybenzamide;methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(3R)-oxolan-3-yl]oxybenzoate (PubChem CID 158717510) has the molecular formula C39H55N2O14PS and a molecular weight of 838.91 g/mol. Its IUPAC name is N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(3R)-oxolan-3-yl]oxybenzamide;methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(3R)-oxolan-3-yl]oxybenzoate.

Molecular Properties

• Compound Name: N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(3R)-oxolan-3-yl]oxybenzamide;methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(3R)-oxolan-3-yl]oxybenzoate
• PubChem CID: 158717510
• Molecular Formula: C39H55N2O14PS
• Molecular Weight: 838.91 g/mol
• Exact Mass: 838.31
• IUPAC Name: N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(3R)-oxolan-3-yl]oxybenzamide;methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(3R)-oxolan-3-yl]oxybenzoate
• SMILES: CCOP(=O)(Cc1csc(NC(=O)c2cc(O[C@@H]3CCOC3)cc(O[C@@H](C)COC)c2)n1)OCC.COC[C@H](C)Oc1cc(O[C@@H]2CCOC2)cc(C(=O)OC)c1
• InChI: InChI=1S/C23H33N2O8PS.C16H22O6/c1-5-30-34(27,31-6-2)14-18-15-35-23(24-18)25-22(26)17-9-20(32-16(3)12-28-4)11-21(10-17)33-19-7-8-29-13-19;1-11(9-18-2)21-14-6-12(16(17)19-3)7-15(8-14)22-13-4-5-20-10-13/h9-11,15-16,19H,5-8,12-14H2,1-4H3,(H,24,25,26);6-8,11,13H,4-5,9-10H2,1-3H3/t16-,19+;11-,13+/m00/s1
• InChIKey: IJMROVULUVWVCP-UMIJVKHISA-N
• XLogP: 6.80
• TPSA: 177.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.91
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(3R)-oxolan-3-yl]oxybenzamide;methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(3R)-oxolan-3-yl]oxybenzoate?

The IUPAC name of N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(3R)-oxolan-3-yl]oxybenzamide;methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(3R)-oxolan-3-yl]oxybenzoate (CID 158717510) is N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(3R)-oxolan-3-yl]oxybenzamide;methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(3R)-oxolan-3-yl]oxybenzoate.

What is the SMILES notation for N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(3R)-oxolan-3-yl]oxybenzamide;methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(3R)-oxolan-3-yl]oxybenzoate?

The canonical SMILES for N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(3R)-oxolan-3-yl]oxybenzamide;methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(3R)-oxolan-3-yl]oxybenzoate is CCOP(=O)(Cc1csc(NC(=O)c2cc(O[C@@H]3CCOC3)cc(O[C@@H](C)COC)c2)n1)OCC.COC[C@H](C)Oc1cc(O[C@@H]2CCOC2)cc(C(=O)OC)c1.

What is the InChIKey of N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(3R)-oxolan-3-yl]oxybenzamide;methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(3R)-oxolan-3-yl]oxybenzoate?

The InChIKey is IJMROVULUVWVCP-UMIJVKHISA-N. The full InChI is InChI=1S/C23H33N2O8PS.C16H22O6/c1-5-30-34(27,31-6-2)14-18-15-35-23(24-18)25-22(26)17-9-20(32-16(3)12-28-4)11-21(10-17)33-19-7-8-29-13-19;1-11(9-18-2)21-14-6-12(16(17)19-3)7-15(8-14)22-13-4-5-20-10-13/h9-11,15-16,19H,5-8,12-14H2,1-4H3,(H,24,25,26);6-8,11,13H,4-5,9-10H2,1-3H3/t16-,19+;11-,13+/m00/s1.

What are the key properties of N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(3R)-oxolan-3-yl]oxybenzamide;methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(3R)-oxolan-3-yl]oxybenzoate?

N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(3R)-oxolan-3-yl]oxybenzamide;methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(3R)-oxolan-3-yl]oxybenzoate has a molecular weight of 838.91 g/mol, XLogP of 6.80, 21 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(3R)-oxolan-3-yl]oxybenzamide;methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(3R)-oxolan-3-yl]oxybenzoate is sourced from PubChem (CID 158717510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).