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

C23H18BrN3O3S — CID 43987145

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

N-(6-bromo-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 43987145) has the molecular formula C23H18BrN3O3S and a molecular weight of 496.39 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: N-(6-bromo-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 43987145
• Molecular Formula: C23H18BrN3O3S
• Molecular Weight: 496.39 g/mol
• Exact Mass: 495.03
• IUPAC Name: N-(6-bromo-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: CC1Oc2ccccc2OC1C(=O)N(Cc1ccccn1)c1nc2ccc(Br)cc2s1
• InChI: InChI=1S/C23H18BrN3O3S/c1-14-21(30-19-8-3-2-7-18(19)29-14)22(28)27(13-16-6-4-5-11-25-16)23-26-17-10-9-15(24)12-20(17)31-23/h2-12,14,21H,13H2,1H3
• InChIKey: NMDJOVDTJVNXRA-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 64.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.39
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 43987145) is N-(6-bromo-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-(6-bromo-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC1Oc2ccccc2OC1C(=O)N(Cc1ccccn1)c1nc2ccc(Br)cc2s1.

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

The InChIKey is NMDJOVDTJVNXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN3O3S/c1-14-21(30-19-8-3-2-7-18(19)29-14)22(28)27(13-16-6-4-5-11-25-16)23-26-17-10-9-15(24)12-20(17)31-23/h2-12,14,21H,13H2,1H3.

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

N-(6-bromo-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 496.39 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-bromo-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 43987145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).