5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-[(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)amino]benzoic acid

C22H28N4O5S — CID 70955481

About 5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-[(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)amino]benzoic acid

5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-[(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)amino]benzoic acid (PubChem CID 70955481) has the molecular formula C22H28N4O5S and a molecular weight of 460.56 g/mol. Its IUPAC name is 5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-[(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)amino]benzoic acid.

Molecular Properties

• Compound Name: 5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-[(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)amino]benzoic acid
• PubChem CID: 70955481
• Molecular Formula: C22H28N4O5S
• Molecular Weight: 460.56 g/mol
• Exact Mass: 460.18
• IUPAC Name: 5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-[(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)amino]benzoic acid
• SMILES: CC1(C)COCCN1Cc1ccc(NC(=O)c2csc(N3CCOCC3)n2)c(C(=O)O)c1
• InChI: InChI=1S/C22H28N4O5S/c1-22(2)14-31-10-7-26(22)12-15-3-4-17(16(11-15)20(28)29)23-19(27)18-13-32-21(24-18)25-5-8-30-9-6-25/h3-4,11,13H,5-10,12,14H2,1-2H3,(H,23,27)(H,28,29)
• InChIKey: MGSYKZQCBMTASH-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 104.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.56
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-[(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)amino]benzoic acid?

The IUPAC name of 5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-[(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)amino]benzoic acid (CID 70955481) is 5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-[(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)amino]benzoic acid.

What is the SMILES notation for 5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-[(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)amino]benzoic acid?

The canonical SMILES for 5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-[(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)amino]benzoic acid is CC1(C)COCCN1Cc1ccc(NC(=O)c2csc(N3CCOCC3)n2)c(C(=O)O)c1.

What is the InChIKey of 5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-[(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)amino]benzoic acid?

The InChIKey is MGSYKZQCBMTASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5S/c1-22(2)14-31-10-7-26(22)12-15-3-4-17(16(11-15)20(28)29)23-19(27)18-13-32-21(24-18)25-5-8-30-9-6-25/h3-4,11,13H,5-10,12,14H2,1-2H3,(H,23,27)(H,28,29).

What are the key properties of 5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-[(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)amino]benzoic acid?

5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-[(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)amino]benzoic acid has a molecular weight of 460.56 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-[(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)amino]benzoic acid is sourced from PubChem (CID 70955481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).