(3R)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C23H19N3O4S — CID 40775114

About (3R)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 40775114) has the molecular formula C23H19N3O4S and a molecular weight of 433.49 g/mol. Its IUPAC name is (3R)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 40775114
• Molecular Formula: C23H19N3O4S
• Molecular Weight: 433.49 g/mol
• Exact Mass: 433.11
• IUPAC Name: (3R)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: COc1ccc2sc(N(Cc3cccnc3)C(=O)[C@H]3COc4ccccc4O3)nc2c1
• InChI: InChI=1S/C23H19N3O4S/c1-28-16-8-9-21-17(11-16)25-23(31-21)26(13-15-5-4-10-24-12-15)22(27)20-14-29-18-6-2-3-7-19(18)30-20/h2-12,20H,13-14H2,1H3/t20-/m1/s1
• InChIKey: ZPKBFECDTWNDDG-HXUWFJFHSA-N
• XLogP: 4.07
• TPSA: 73.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.49
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of (3R)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 40775114) is (3R)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for (3R)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for (3R)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1ccc2sc(N(Cc3cccnc3)C(=O)[C@H]3COc4ccccc4O3)nc2c1.

What is the InChIKey of (3R)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is ZPKBFECDTWNDDG-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H19N3O4S/c1-28-16-8-9-21-17(11-16)25-23(31-21)26(13-15-5-4-10-24-12-15)22(27)20-14-29-18-6-2-3-7-19(18)30-20/h2-12,20H,13-14H2,1H3/t20-/m1/s1.

What are the key properties of (3R)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

(3R)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 433.49 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 40775114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).