N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[2-(4-fluorophenyl)ethoxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide

C27H34FN2O7PS — CID 58265819

About N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[2-(4-fluorophenyl)ethoxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide

N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[2-(4-fluorophenyl)ethoxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide (PubChem CID 58265819) has the molecular formula C27H34FN2O7PS and a molecular weight of 580.62 g/mol. Its IUPAC name is N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[2-(4-fluorophenyl)ethoxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide.

Molecular Properties

• Compound Name: N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[2-(4-fluorophenyl)ethoxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide
• PubChem CID: 58265819
• Molecular Formula: C27H34FN2O7PS
• Molecular Weight: 580.62 g/mol
• Exact Mass: 580.18
• IUPAC Name: N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[2-(4-fluorophenyl)ethoxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide
• SMILES: CCOP(=O)(Cc1csc(NC(=O)c2cc(OCCc3ccc(F)cc3)cc(O[C@@H](C)COC)c2)n1)OCC
• InChI: InChI=1S/C27H34FN2O7PS/c1-5-35-38(32,36-6-2)17-23-18-39-27(29-23)30-26(31)21-13-24(15-25(14-21)37-19(3)16-33-4)34-12-11-20-7-9-22(28)10-8-20/h7-10,13-15,18-19H,5-6,11-12,16-17H2,1-4H3,(H,29,30,31)/t19-/m0/s1
• InChIKey: YAJUHVAWLNYVIX-IBGZPJMESA-N
• XLogP: 6.34
• TPSA: 105.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.62
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[2-(4-fluorophenyl)ethoxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide?

The IUPAC name of N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[2-(4-fluorophenyl)ethoxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide (CID 58265819) is N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[2-(4-fluorophenyl)ethoxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide.

What is the SMILES notation for N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[2-(4-fluorophenyl)ethoxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide?

The canonical SMILES for N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[2-(4-fluorophenyl)ethoxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide is CCOP(=O)(Cc1csc(NC(=O)c2cc(OCCc3ccc(F)cc3)cc(O[C@@H](C)COC)c2)n1)OCC.

What is the InChIKey of N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[2-(4-fluorophenyl)ethoxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide?

The InChIKey is YAJUHVAWLNYVIX-IBGZPJMESA-N. The full InChI is InChI=1S/C27H34FN2O7PS/c1-5-35-38(32,36-6-2)17-23-18-39-27(29-23)30-26(31)21-13-24(15-25(14-21)37-19(3)16-33-4)34-12-11-20-7-9-22(28)10-8-20/h7-10,13-15,18-19H,5-6,11-12,16-17H2,1-4H3,(H,29,30,31)/t19-/m0/s1.

What are the key properties of N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[2-(4-fluorophenyl)ethoxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide?

N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[2-(4-fluorophenyl)ethoxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide has a molecular weight of 580.62 g/mol, XLogP of 6.34, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[2-(4-fluorophenyl)ethoxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide is sourced from PubChem (CID 58265819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).