(3S)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C24H24N4O3S — CID 41473659

About (3S)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 41473659) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is (3S)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 41473659
• Molecular Formula: C24H24N4O3S
• Molecular Weight: 448.55 g/mol
• Exact Mass: 448.16
• IUPAC Name: (3S)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: CCc1ccc2nc(N(CCCn3ccnc3)C(=O)[C@@H]3COc4ccccc4O3)sc2c1
• InChI: InChI=1S/C24H24N4O3S/c1-2-17-8-9-18-22(14-17)32-24(26-18)28(12-5-11-27-13-10-25-16-27)23(29)21-15-30-19-6-3-4-7-20(19)31-21/h3-4,6-10,13-14,16,21H,2,5,11-12,15H2,1H3/t21-/m0/s1
• InChIKey: VDQWTUKWJINUGA-NRFANRHFSA-N
• XLogP: 4.32
• TPSA: 69.48 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.55
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of (3S)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 41473659) is (3S)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for (3S)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for (3S)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CCc1ccc2nc(N(CCCn3ccnc3)C(=O)[C@@H]3COc4ccccc4O3)sc2c1.

What is the InChIKey of (3S)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is VDQWTUKWJINUGA-NRFANRHFSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-2-17-8-9-18-22(14-17)32-24(26-18)28(12-5-11-27-13-10-25-16-27)23(29)21-15-30-19-6-3-4-7-20(19)31-21/h3-4,6-10,13-14,16,21H,2,5,11-12,15H2,1H3/t21-/m0/s1.

What are the key properties of (3S)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

(3S)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 448.55 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 41473659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).