2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-[di(propan-2-yl)amino]ethyl]pyridine-3-carboxamide

C22H29N3O3S — CID 39467392

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-[di(propan-2-yl)amino]ethyl]pyridine-3-carboxamide

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-[di(propan-2-yl)amino]ethyl]pyridine-3-carboxamide (PubChem CID 39467392) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-[di(propan-2-yl)amino]ethyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-[di(propan-2-yl)amino]ethyl]pyridine-3-carboxamide
• PubChem CID: 39467392
• Molecular Formula: C22H29N3O3S
• Molecular Weight: 415.56 g/mol
• Exact Mass: 415.19
• IUPAC Name: 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-[di(propan-2-yl)amino]ethyl]pyridine-3-carboxamide
• SMILES: CC(C)N(CCNC(=O)c1cccnc1Sc1ccc2c(c1)OCCO2)C(C)C
• InChI: InChI=1S/C22H29N3O3S/c1-15(2)25(16(3)4)11-10-23-21(26)18-6-5-9-24-22(18)29-17-7-8-19-20(14-17)28-13-12-27-19/h5-9,14-16H,10-13H2,1-4H3,(H,23,26)
• InChIKey: DRKKJOSGEOVHLN-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.56
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-[di(propan-2-yl)amino]ethyl]pyridine-3-carboxamide?

The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-[di(propan-2-yl)amino]ethyl]pyridine-3-carboxamide (CID 39467392) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-[di(propan-2-yl)amino]ethyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-[di(propan-2-yl)amino]ethyl]pyridine-3-carboxamide?

The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-[di(propan-2-yl)amino]ethyl]pyridine-3-carboxamide is CC(C)N(CCNC(=O)c1cccnc1Sc1ccc2c(c1)OCCO2)C(C)C.

What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-[di(propan-2-yl)amino]ethyl]pyridine-3-carboxamide?

The InChIKey is DRKKJOSGEOVHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-15(2)25(16(3)4)11-10-23-21(26)18-6-5-9-24-22(18)29-17-7-8-19-20(14-17)28-13-12-27-19/h5-9,14-16H,10-13H2,1-4H3,(H,23,26).

What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-[di(propan-2-yl)amino]ethyl]pyridine-3-carboxamide?

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-[di(propan-2-yl)amino]ethyl]pyridine-3-carboxamide has a molecular weight of 415.56 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-[di(propan-2-yl)amino]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 39467392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).