(3S)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C24H21N3O5S — CID 40996159

About (3S)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 40996159) has the molecular formula C24H21N3O5S and a molecular weight of 463.52 g/mol. Its IUPAC name is (3S)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 40996159
• Molecular Formula: C24H21N3O5S
• Molecular Weight: 463.52 g/mol
• Exact Mass: 463.12
• IUPAC Name: (3S)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: COc1ccc(OC)c2sc(N(Cc3cccnc3)C(=O)[C@@H]3COc4ccccc4O3)nc12
• InChI: InChI=1S/C24H21N3O5S/c1-29-18-9-10-19(30-2)22-21(18)26-24(33-22)27(13-15-6-5-11-25-12-15)23(28)20-14-31-16-7-3-4-8-17(16)32-20/h3-12,20H,13-14H2,1-2H3/t20-/m0/s1
• InChIKey: XNCZGLFDEYCIRH-FQEVSTJZSA-N
• XLogP: 4.08
• TPSA: 83.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.52
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of (3S)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 40996159) is (3S)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for (3S)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for (3S)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1ccc(OC)c2sc(N(Cc3cccnc3)C(=O)[C@@H]3COc4ccccc4O3)nc12.

What is the InChIKey of (3S)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is XNCZGLFDEYCIRH-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H21N3O5S/c1-29-18-9-10-19(30-2)22-21(18)26-24(33-22)27(13-15-6-5-11-25-12-15)23(28)20-14-31-16-7-3-4-8-17(16)32-20/h3-12,20H,13-14H2,1-2H3/t20-/m0/s1.

What are the key properties of (3S)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

(3S)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 463.52 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 40996159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).