N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide

C17H21N3O5S2 — CID 8702831

About N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide

N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide (PubChem CID 8702831) has the molecular formula C17H21N3O5S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide
• PubChem CID: 8702831
• Molecular Formula: C17H21N3O5S2
• Molecular Weight: 411.51 g/mol
• Exact Mass: 411.09
• IUPAC Name: N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide
• SMILES: CN(C)CCN(C(=O)C1=COCCO1)c1nc2c(S(C)(=O)=O)cccc2s1
• InChI: InChI=1S/C17H21N3O5S2/c1-19(2)7-8-20(16(21)12-11-24-9-10-25-12)17-18-15-13(26-17)5-4-6-14(15)27(3,22)23/h4-6,11H,7-10H2,1-3H3
• InChIKey: GKSPEXYMKCMSSL-UHFFFAOYSA-N
• XLogP: 1.48
• TPSA: 89.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.51
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide (CID 8702831) is N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide is CN(C)CCN(C(=O)C1=COCCO1)c1nc2c(S(C)(=O)=O)cccc2s1.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide?

The InChIKey is GKSPEXYMKCMSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S2/c1-19(2)7-8-20(16(21)12-11-24-9-10-25-12)17-18-15-13(26-17)5-4-6-14(15)27(3,22)23/h4-6,11H,7-10H2,1-3H3.

What are the key properties of N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide?

N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide has a molecular weight of 411.51 g/mol, XLogP of 1.48, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide is sourced from PubChem (CID 8702831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).