2-[[4-[(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]morpholin-2-yl]methyl-methylamino]acetic acid

C18H28N4O4S — CID 122092667

About 2-[[4-[(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]morpholin-2-yl]methyl-methylamino]acetic acid

2-[[4-[(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]morpholin-2-yl]methyl-methylamino]acetic acid (PubChem CID 122092667) has the molecular formula C18H28N4O4S and a molecular weight of 396.51 g/mol. Its IUPAC name is 2-[[4-[(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]morpholin-2-yl]methyl-methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]morpholin-2-yl]methyl-methylamino]acetic acid
• PubChem CID: 122092667
• Molecular Formula: C18H28N4O4S
• Molecular Weight: 396.51 g/mol
• Exact Mass: 396.18
• IUPAC Name: 2-[[4-[(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]morpholin-2-yl]methyl-methylamino]acetic acid
• SMILES: CCC1CCc2nc(NC(=O)N3CCOC(CN(C)CC(=O)O)C3)sc2C1
• InChI: InChI=1S/C18H28N4O4S/c1-3-12-4-5-14-15(8-12)27-17(19-14)20-18(25)22-6-7-26-13(10-22)9-21(2)11-16(23)24/h12-13H,3-11H2,1-2H3,(H,23,24)(H,19,20,25)
• InChIKey: FRGIJAIYTYNXSY-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 95.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.51
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]morpholin-2-yl]methyl-methylamino]acetic acid?

The IUPAC name of 2-[[4-[(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]morpholin-2-yl]methyl-methylamino]acetic acid (CID 122092667) is 2-[[4-[(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]morpholin-2-yl]methyl-methylamino]acetic acid.

What is the SMILES notation for 2-[[4-[(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]morpholin-2-yl]methyl-methylamino]acetic acid?

The canonical SMILES for 2-[[4-[(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]morpholin-2-yl]methyl-methylamino]acetic acid is CCC1CCc2nc(NC(=O)N3CCOC(CN(C)CC(=O)O)C3)sc2C1.

What is the InChIKey of 2-[[4-[(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]morpholin-2-yl]methyl-methylamino]acetic acid?

The InChIKey is FRGIJAIYTYNXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O4S/c1-3-12-4-5-14-15(8-12)27-17(19-14)20-18(25)22-6-7-26-13(10-22)9-21(2)11-16(23)24/h12-13H,3-11H2,1-2H3,(H,23,24)(H,19,20,25).

What are the key properties of 2-[[4-[(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]morpholin-2-yl]methyl-methylamino]acetic acid?

2-[[4-[(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]morpholin-2-yl]methyl-methylamino]acetic acid has a molecular weight of 396.51 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]morpholin-2-yl]methyl-methylamino]acetic acid is sourced from PubChem (CID 122092667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).