N-[(2S)-1-[5-[(7-chloro-2-ethoxy-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxypropan-2-yl]-2-hydroxyacetamide

C18H19ClN4O5S — CID 122497497

About N-[(2S)-1-[5-[(7-chloro-2-ethoxy-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxypropan-2-yl]-2-hydroxyacetamide

N-[(2S)-1-[5-[(7-chloro-2-ethoxy-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxypropan-2-yl]-2-hydroxyacetamide (PubChem CID 122497497) has the molecular formula C18H19ClN4O5S and a molecular weight of 438.89 g/mol. Its IUPAC name is N-[(2S)-1-[5-[(7-chloro-2-ethoxy-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxypropan-2-yl]-2-hydroxyacetamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[5-[(7-chloro-2-ethoxy-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxypropan-2-yl]-2-hydroxyacetamide
• PubChem CID: 122497497
• Molecular Formula: C18H19ClN4O5S
• Molecular Weight: 438.89 g/mol
• Exact Mass: 438.08
• IUPAC Name: N-[(2S)-1-[5-[(7-chloro-2-ethoxy-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxypropan-2-yl]-2-hydroxyacetamide
• SMILES: CCOc1nc2ccc(Oc3cnc(OC[C@H](C)NC(=O)CO)cn3)c(Cl)c2s1
• InChI: InChI=1S/C18H19ClN4O5S/c1-3-26-18-23-11-4-5-12(16(19)17(11)29-18)28-15-7-20-14(6-21-15)27-9-10(2)22-13(25)8-24/h4-7,10,24H,3,8-9H2,1-2H3,(H,22,25)/t10-/m0/s1
• InChIKey: LIAZDUONYXPELH-JTQLQIEISA-N
• XLogP: 2.81
• TPSA: 115.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.89
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[5-[(7-chloro-2-ethoxy-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxypropan-2-yl]-2-hydroxyacetamide?

The IUPAC name of N-[(2S)-1-[5-[(7-chloro-2-ethoxy-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxypropan-2-yl]-2-hydroxyacetamide (CID 122497497) is N-[(2S)-1-[5-[(7-chloro-2-ethoxy-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxypropan-2-yl]-2-hydroxyacetamide.

What is the SMILES notation for N-[(2S)-1-[5-[(7-chloro-2-ethoxy-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxypropan-2-yl]-2-hydroxyacetamide?

The canonical SMILES for N-[(2S)-1-[5-[(7-chloro-2-ethoxy-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxypropan-2-yl]-2-hydroxyacetamide is CCOc1nc2ccc(Oc3cnc(OC[C@H](C)NC(=O)CO)cn3)c(Cl)c2s1.

What is the InChIKey of N-[(2S)-1-[5-[(7-chloro-2-ethoxy-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxypropan-2-yl]-2-hydroxyacetamide?

The InChIKey is LIAZDUONYXPELH-JTQLQIEISA-N. The full InChI is InChI=1S/C18H19ClN4O5S/c1-3-26-18-23-11-4-5-12(16(19)17(11)29-18)28-15-7-20-14(6-21-15)27-9-10(2)22-13(25)8-24/h4-7,10,24H,3,8-9H2,1-2H3,(H,22,25)/t10-/m0/s1.

What are the key properties of N-[(2S)-1-[5-[(7-chloro-2-ethoxy-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxypropan-2-yl]-2-hydroxyacetamide?

N-[(2S)-1-[5-[(7-chloro-2-ethoxy-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxypropan-2-yl]-2-hydroxyacetamide has a molecular weight of 438.89 g/mol, XLogP of 2.81, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[5-[(7-chloro-2-ethoxy-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxypropan-2-yl]-2-hydroxyacetamide is sourced from PubChem (CID 122497497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).