3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)propanamide

C18H16N4OS3 — CID 23833208

About 3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)propanamide

3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)propanamide (PubChem CID 23833208) has the molecular formula C18H16N4OS3 and a molecular weight of 400.55 g/mol. Its IUPAC name is 3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: 3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)propanamide
• PubChem CID: 23833208
• Molecular Formula: C18H16N4OS3
• Molecular Weight: 400.55 g/mol
• Exact Mass: 400.05
• IUPAC Name: 3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)propanamide
• SMILES: Cc1cc(C)c(C#N)c(SCCC(=O)Nc2nc(-c3cccs3)cs2)n1
• InChI: InChI=1S/C18H16N4OS3/c1-11-8-12(2)20-17(13(11)9-19)25-7-5-16(23)22-18-21-14(10-26-18)15-4-3-6-24-15/h3-4,6,8,10H,5,7H2,1-2H3,(H,21,22,23)
• InChIKey: VJYQGEURZHVAPX-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.55
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)propanamide (CID 23833208) is 3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)propanamide.

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

The canonical SMILES for 3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)propanamide is Cc1cc(C)c(C#N)c(SCCC(=O)Nc2nc(-c3cccs3)cs2)n1.

What is the InChIKey of 3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)propanamide?

The InChIKey is VJYQGEURZHVAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS3/c1-11-8-12(2)20-17(13(11)9-19)25-7-5-16(23)22-18-21-14(10-26-18)15-4-3-6-24-15/h3-4,6,8,10H,5,7H2,1-2H3,(H,21,22,23).

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

3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)propanamide has a molecular weight of 400.55 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 23833208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).