N-[4-(diethoxyphosphorylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3,5-bis[[(2S)-1-methoxypropan-2-yl]oxy]benzamide

C23H37N2O8PS — CID 88941827

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

N-[4-(diethoxyphosphorylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3,5-bis[[(2S)-1-methoxypropan-2-yl]oxy]benzamide (PubChem CID 88941827) has the molecular formula C23H37N2O8PS and a molecular weight of 532.60 g/mol. Its IUPAC name is N-[4-(diethoxyphosphorylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3,5-bis[[(2S)-1-methoxypropan-2-yl]oxy]benzamide.

Molecular Properties

• Compound Name: N-[4-(diethoxyphosphorylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3,5-bis[[(2S)-1-methoxypropan-2-yl]oxy]benzamide
• PubChem CID: 88941827
• Molecular Formula: C23H37N2O8PS
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.20
• IUPAC Name: N-[4-(diethoxyphosphorylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3,5-bis[[(2S)-1-methoxypropan-2-yl]oxy]benzamide
• SMILES: CCOP(=O)(CC1CSC(NC(=O)c2cc(O[C@@H](C)COC)cc(O[C@@H](C)COC)c2)=N1)OCC
• InChI: InChI=1S/C23H37N2O8PS/c1-7-30-34(27,31-8-2)14-19-15-35-23(24-19)25-22(26)18-9-20(32-16(3)12-28-5)11-21(10-18)33-17(4)13-29-6/h9-11,16-17,19H,7-8,12-15H2,1-6H3,(H,24,25,26)/t16-,17-,19?/m0/s1
• InChIKey: PFGQFKSNNMQHHT-YGYNJSFOSA-N
• XLogP: 3.98
• TPSA: 113.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethoxyphosphorylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3,5-bis[[(2S)-1-methoxypropan-2-yl]oxy]benzamide?

The IUPAC name of N-[4-(diethoxyphosphorylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3,5-bis[[(2S)-1-methoxypropan-2-yl]oxy]benzamide (CID 88941827) is N-[4-(diethoxyphosphorylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3,5-bis[[(2S)-1-methoxypropan-2-yl]oxy]benzamide.

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

The canonical SMILES for N-[4-(diethoxyphosphorylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3,5-bis[[(2S)-1-methoxypropan-2-yl]oxy]benzamide is CCOP(=O)(CC1CSC(NC(=O)c2cc(O[C@@H](C)COC)cc(O[C@@H](C)COC)c2)=N1)OCC.

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

The InChIKey is PFGQFKSNNMQHHT-YGYNJSFOSA-N. The full InChI is InChI=1S/C23H37N2O8PS/c1-7-30-34(27,31-8-2)14-19-15-35-23(24-19)25-22(26)18-9-20(32-16(3)12-28-5)11-21(10-18)33-17(4)13-29-6/h9-11,16-17,19H,7-8,12-15H2,1-6H3,(H,24,25,26)/t16-,17-,19?/m0/s1.

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

N-[4-(diethoxyphosphorylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3,5-bis[[(2S)-1-methoxypropan-2-yl]oxy]benzamide has a molecular weight of 532.60 g/mol, XLogP of 3.98, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(diethoxyphosphorylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3,5-bis[[(2S)-1-methoxypropan-2-yl]oxy]benzamide is sourced from PubChem (CID 88941827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).