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

C21H19FN4OS2 — CID 23914746

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

2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 23914746) has the molecular formula C21H19FN4OS2 and a molecular weight of 426.54 g/mol. Its IUPAC name is 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanamide
• PubChem CID: 23914746
• Molecular Formula: C21H19FN4OS2
• Molecular Weight: 426.54 g/mol
• Exact Mass: 426.10
• IUPAC Name: 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanamide
• SMILES: CC(Sc1nc(C(C)C)ccc1C#N)C(=O)Nc1nc(-c2ccc(F)cc2)cs1
• InChI: InChI=1S/C21H19FN4OS2/c1-12(2)17-9-6-15(10-23)20(24-17)29-13(3)19(27)26-21-25-18(11-28-21)14-4-7-16(22)8-5-14/h4-9,11-13H,1-3H3,(H,25,26,27)
• InChIKey: OVJHRAIGBBSFBG-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.54
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanamide (CID 23914746) is 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanamide.

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

The canonical SMILES for 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanamide is CC(Sc1nc(C(C)C)ccc1C#N)C(=O)Nc1nc(-c2ccc(F)cc2)cs1.

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

The InChIKey is OVJHRAIGBBSFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4OS2/c1-12(2)17-9-6-15(10-23)20(24-17)29-13(3)19(27)26-21-25-18(11-28-21)14-4-7-16(22)8-5-14/h4-9,11-13H,1-3H3,(H,25,26,27).

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

2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 426.54 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 23914746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).