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

C22H20Cl2N4OS2 — CID 23973412

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

3-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 23973412) has the molecular formula C22H20Cl2N4OS2 and a molecular weight of 491.47 g/mol. Its IUPAC name is 3-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide
• PubChem CID: 23973412
• Molecular Formula: C22H20Cl2N4OS2
• Molecular Weight: 491.47 g/mol
• Exact Mass: 490.05
• IUPAC Name: 3-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide
• SMILES: CCCCc1ccc(C#N)c(SCCC(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)n1
• InChI: InChI=1S/C22H20Cl2N4OS2/c1-2-3-4-16-7-5-14(12-25)21(26-16)30-10-9-20(29)28-22-27-19(13-31-22)17-8-6-15(23)11-18(17)24/h5-8,11,13H,2-4,9-10H2,1H3,(H,27,28,29)
• InChIKey: CRSKJDAFCKMNMU-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.47
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide (CID 23973412) is 3-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide.

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

The canonical SMILES for 3-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide is CCCCc1ccc(C#N)c(SCCC(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)n1.

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

The InChIKey is CRSKJDAFCKMNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N4OS2/c1-2-3-4-16-7-5-14(12-25)21(26-16)30-10-9-20(29)28-22-27-19(13-31-22)17-8-6-15(23)11-18(17)24/h5-8,11,13H,2-4,9-10H2,1H3,(H,27,28,29).

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

3-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 491.47 g/mol, XLogP of 6.85, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 23973412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).