3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

C20H21N3O3S — CID 23889387

About 3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (PubChem CID 23889387) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.

Molecular Properties

• Compound Name: 3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
• PubChem CID: 23889387
• Molecular Formula: C20H21N3O3S
• Molecular Weight: 383.47 g/mol
• Exact Mass: 383.13
• IUPAC Name: 3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
• SMILES: CCCc1ccc(C#N)c(SCCC(=O)Nc2ccc3c(c2)OCCO3)n1
• InChI: InChI=1S/C20H21N3O3S/c1-2-3-15-5-4-14(13-21)20(23-15)27-11-8-19(24)22-16-6-7-17-18(12-16)26-10-9-25-17/h4-7,12H,2-3,8-11H2,1H3,(H,22,24)
• InChIKey: KJTXMKIESIYUCK-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 84.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.47
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?

The IUPAC name of 3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (CID 23889387) is 3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.

What is the SMILES notation for 3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?

The canonical SMILES for 3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is CCCc1ccc(C#N)c(SCCC(=O)Nc2ccc3c(c2)OCCO3)n1.

What is the InChIKey of 3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?

The InChIKey is KJTXMKIESIYUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-2-3-15-5-4-14(13-21)20(23-15)27-11-8-19(24)22-16-6-7-17-18(12-16)26-10-9-25-17/h4-7,12H,2-3,8-11H2,1H3,(H,22,24).

What are the key properties of 3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?

3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide has a molecular weight of 383.47 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is sourced from PubChem (CID 23889387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).