N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C23H17F2N3O3S — CID 43987341

About N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 43987341) has the molecular formula C23H17F2N3O3S and a molecular weight of 453.47 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 43987341
• Molecular Formula: C23H17F2N3O3S
• Molecular Weight: 453.47 g/mol
• Exact Mass: 453.10
• IUPAC Name: N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: CC1Oc2ccccc2OC1C(=O)N(Cc1ccccn1)c1nc2c(F)cc(F)cc2s1
• InChI: InChI=1S/C23H17F2N3O3S/c1-13-21(31-18-8-3-2-7-17(18)30-13)22(29)28(12-15-6-4-5-9-26-15)23-27-20-16(25)10-14(24)11-19(20)32-23/h2-11,13,21H,12H2,1H3
• InChIKey: BIWNWSPCXBRXHE-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 64.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.47
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 43987341) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC1Oc2ccccc2OC1C(=O)N(Cc1ccccn1)c1nc2c(F)cc(F)cc2s1.

What is the InChIKey of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is BIWNWSPCXBRXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N3O3S/c1-13-21(31-18-8-3-2-7-17(18)30-13)22(29)28(12-15-6-4-5-9-26-15)23-27-20-16(25)10-14(24)11-19(20)32-23/h2-11,13,21H,12H2,1H3.

What are the key properties of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 453.47 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 43987341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).