N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)naphthalene-1-carboxamide

C26H27N3O3S — CID 41345967

About N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)naphthalene-1-carboxamide

N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)naphthalene-1-carboxamide (PubChem CID 41345967) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)naphthalene-1-carboxamide
• PubChem CID: 41345967
• Molecular Formula: C26H27N3O3S
• Molecular Weight: 461.59 g/mol
• Exact Mass: 461.18
• IUPAC Name: N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)naphthalene-1-carboxamide
• SMILES: CCN(CC)CCN(C(=O)c1cccc2ccccc12)c1nc2cc3c(cc2s1)OCCO3
• InChI: InChI=1S/C26H27N3O3S/c1-3-28(4-2)12-13-29(25(30)20-11-7-9-18-8-5-6-10-19(18)20)26-27-21-16-22-23(17-24(21)33-26)32-15-14-31-22/h5-11,16-17H,3-4,12-15H2,1-2H3
• InChIKey: XHNSMNUECDOVTH-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.59
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)naphthalene-1-carboxamide?

The IUPAC name of N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)naphthalene-1-carboxamide (CID 41345967) is N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)naphthalene-1-carboxamide.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)naphthalene-1-carboxamide?

The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)naphthalene-1-carboxamide is CCN(CC)CCN(C(=O)c1cccc2ccccc12)c1nc2cc3c(cc2s1)OCCO3.

What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)naphthalene-1-carboxamide?

The InChIKey is XHNSMNUECDOVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-3-28(4-2)12-13-29(25(30)20-11-7-9-18-8-5-6-10-19(18)20)26-27-21-16-22-23(17-24(21)33-26)32-15-14-31-22/h5-11,16-17H,3-4,12-15H2,1-2H3.

What are the key properties of N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)naphthalene-1-carboxamide?

N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)naphthalene-1-carboxamide has a molecular weight of 461.59 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)naphthalene-1-carboxamide is sourced from PubChem (CID 41345967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).