N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide

C19H24N3O4S+ — CID 7622363

About N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide

N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide (PubChem CID 7622363) has the molecular formula C19H24N3O4S+ and a molecular weight of 390.49 g/mol. Its IUPAC name is N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide.

Molecular Properties

• Compound Name: N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
• PubChem CID: 7622363
• Molecular Formula: C19H24N3O4S+
• Molecular Weight: 390.49 g/mol
• Exact Mass: 390.15
• IUPAC Name: N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
• SMILES: Cc1cccc2sc(N(CC[NH+]3CCOCC3)C(=O)C3=COCCO3)nc12
• InChI: InChI=1S/C19H23N3O4S/c1-14-3-2-4-16-17(14)20-19(27-16)22(6-5-21-7-9-24-10-8-21)18(23)15-13-25-11-12-26-15/h2-4,13H,5-12H2,1H3/p+1
• InChIKey: UISXRURIUOAULW-UHFFFAOYSA-O
• XLogP: 0.74
• TPSA: 65.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.49
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide?

The IUPAC name of N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide (CID 7622363) is N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide.

What is the SMILES notation for N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide?

The canonical SMILES for N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide is Cc1cccc2sc(N(CC[NH+]3CCOCC3)C(=O)C3=COCCO3)nc12.

What is the InChIKey of N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide?

The InChIKey is UISXRURIUOAULW-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23N3O4S/c1-14-3-2-4-16-17(14)20-19(27-16)22(6-5-21-7-9-24-10-8-21)18(23)15-13-25-11-12-26-15/h2-4,13H,5-12H2,1H3/p+1.

What are the key properties of N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide?

N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide has a molecular weight of 390.49 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide is sourced from PubChem (CID 7622363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).