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

C22H21FN4OS2 — CID 23889430

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

3-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 23889430) has the molecular formula C22H21FN4OS2 and a molecular weight of 440.57 g/mol. Its IUPAC name is 3-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanamide
• PubChem CID: 23889430
• Molecular Formula: C22H21FN4OS2
• Molecular Weight: 440.57 g/mol
• Exact Mass: 440.11
• IUPAC Name: 3-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanamide
• SMILES: CCCCc1ccc(C#N)c(SCCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)n1
• InChI: InChI=1S/C22H21FN4OS2/c1-2-3-4-18-10-7-16(13-24)21(25-18)29-12-11-20(28)27-22-26-19(14-30-22)15-5-8-17(23)9-6-15/h5-10,14H,2-4,11-12H2,1H3,(H,26,27,28)
• InChIKey: YBMGOXRMOWZIDG-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.57
LogP ≤ 5	5.68
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-(4-fluorophenyl)-1,3-thiazol-2-yl]propanamide?

The IUPAC name of 3-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanamide (CID 23889430) is 3-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanamide.

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

The canonical SMILES for 3-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanamide is CCCCc1ccc(C#N)c(SCCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)n1.

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

The InChIKey is YBMGOXRMOWZIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4OS2/c1-2-3-4-18-10-7-16(13-24)21(25-18)29-12-11-20(28)27-22-26-19(14-30-22)15-5-8-17(23)9-6-15/h5-10,14H,2-4,11-12H2,1H3,(H,26,27,28).

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

3-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 440.57 g/mol, XLogP of 5.68, 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-(4-fluorophenyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 23889430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).