N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(2-methylsulfonylethoxy)benzamide;N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenacyloxybenzamide

C49H66N4O17P2S3 — CID 158475100

About N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(2-methylsulfonylethoxy)benzamide;N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenacyloxybenzamide

N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(2-methylsulfonylethoxy)benzamide;N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenacyloxybenzamide (PubChem CID 158475100) has the molecular formula C49H66N4O17P2S3 and a molecular weight of 1141.23 g/mol. Its IUPAC name is N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(2-methylsulfonylethoxy)benzamide;N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenacyloxybenzamide.

Molecular Properties

• Compound Name: N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(2-methylsulfonylethoxy)benzamide;N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenacyloxybenzamide
• PubChem CID: 158475100
• Molecular Formula: C49H66N4O17P2S3
• Molecular Weight: 1141.23 g/mol
• Exact Mass: 1140.31
• IUPAC Name: N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(2-methylsulfonylethoxy)benzamide;N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenacyloxybenzamide
• SMILES: CCOP(=O)(Cc1csc(NC(=O)c2cc(OCC(=O)c3ccccc3)cc(O[C@@H](C)COC)c2)n1)OCC.CCOP(=O)(Cc1csc(NC(=O)c2cc(OCCS(C)(=O)=O)cc(O[C@@H](C)COC)c2)n1)OCC
• InChI: InChI=1S/C27H33N2O8PS.C22H33N2O9PS2/c1-5-35-38(32,36-6-2)17-22-18-39-27(28-22)29-26(31)21-12-23(14-24(13-21)37-19(3)15-33-4)34-16-25(30)20-10-8-7-9-11-20;1-6-31-34(26,32-7-2)14-18-15-35-22(23-18)24-21(25)17-10-19(30-8-9-36(5,27)28)12-20(11-17)33-16(3)13-29-4/h7-14,18-19H,5-6,15-17H2,1-4H3,(H,28,29,31);10-12,15-16H,6-9,13-14H2,1-5H3,(H,23,24,25)/t19-;16-/m00/s1
• InChIKey: HGVJQKALQIMBNE-NFHJCDCDSA-N
• XLogP: 9.84
• TPSA: 261.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 32
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1141.23
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

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-(2-methylsulfonylethoxy)benzamide;N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenacyloxybenzamide?

The IUPAC name of N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(2-methylsulfonylethoxy)benzamide;N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenacyloxybenzamide (CID 158475100) is N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(2-methylsulfonylethoxy)benzamide;N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenacyloxybenzamide.

What is the SMILES notation for N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(2-methylsulfonylethoxy)benzamide;N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenacyloxybenzamide?

The canonical SMILES for N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(2-methylsulfonylethoxy)benzamide;N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenacyloxybenzamide is CCOP(=O)(Cc1csc(NC(=O)c2cc(OCC(=O)c3ccccc3)cc(O[C@@H](C)COC)c2)n1)OCC.CCOP(=O)(Cc1csc(NC(=O)c2cc(OCCS(C)(=O)=O)cc(O[C@@H](C)COC)c2)n1)OCC.

What is the InChIKey of N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(2-methylsulfonylethoxy)benzamide;N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenacyloxybenzamide?

The InChIKey is HGVJQKALQIMBNE-NFHJCDCDSA-N. The full InChI is InChI=1S/C27H33N2O8PS.C22H33N2O9PS2/c1-5-35-38(32,36-6-2)17-22-18-39-27(28-22)29-26(31)21-12-23(14-24(13-21)37-19(3)15-33-4)34-16-25(30)20-10-8-7-9-11-20;1-6-31-34(26,32-7-2)14-18-15-35-22(23-18)24-21(25)17-10-19(30-8-9-36(5,27)28)12-20(11-17)33-16(3)13-29-4/h7-14,18-19H,5-6,15-17H2,1-4H3,(H,28,29,31);10-12,15-16H,6-9,13-14H2,1-5H3,(H,23,24,25)/t19-;16-/m00/s1.

What are the key properties of N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(2-methylsulfonylethoxy)benzamide;N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenacyloxybenzamide?

N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(2-methylsulfonylethoxy)benzamide;N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenacyloxybenzamide has a molecular weight of 1141.23 g/mol, XLogP of 9.84, 32 rotatable bonds, 2 hydrogen bond donors, and 21 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-(2-methylsulfonylethoxy)benzamide;N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenacyloxybenzamide is sourced from PubChem (CID 158475100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).