N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2,5-dimethyl-N-(pyridin-3-ylmethyl)benzamide

C24H21N3O3S — CID 40995611

About N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2,5-dimethyl-N-(pyridin-3-ylmethyl)benzamide

N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2,5-dimethyl-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 40995611) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2,5-dimethyl-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2,5-dimethyl-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 40995611
• Molecular Formula: C24H21N3O3S
• Molecular Weight: 431.52 g/mol
• Exact Mass: 431.13
• IUPAC Name: N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2,5-dimethyl-N-(pyridin-3-ylmethyl)benzamide
• SMILES: Cc1ccc(C)c(C(=O)N(Cc2cccnc2)c2nc3cc4c(cc3s2)OCCO4)c1
• InChI: InChI=1S/C24H21N3O3S/c1-15-5-6-16(2)18(10-15)23(28)27(14-17-4-3-7-25-13-17)24-26-19-11-20-21(12-22(19)31-24)30-9-8-29-20/h3-7,10-13H,8-9,14H2,1-2H3
• InChIKey: UCCGTWSIHRSYMV-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 64.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.52
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2,5-dimethyl-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2,5-dimethyl-N-(pyridin-3-ylmethyl)benzamide (CID 40995611) is N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2,5-dimethyl-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2,5-dimethyl-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2,5-dimethyl-N-(pyridin-3-ylmethyl)benzamide is Cc1ccc(C)c(C(=O)N(Cc2cccnc2)c2nc3cc4c(cc3s2)OCCO4)c1.

What is the InChIKey of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2,5-dimethyl-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is UCCGTWSIHRSYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S/c1-15-5-6-16(2)18(10-15)23(28)27(14-17-4-3-7-25-13-17)24-26-19-11-20-21(12-22(19)31-24)30-9-8-29-20/h3-7,10-13H,8-9,14H2,1-2H3.

What are the key properties of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2,5-dimethyl-N-(pyridin-3-ylmethyl)benzamide?

N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2,5-dimethyl-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 431.52 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2,5-dimethyl-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 40995611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).