2-[2-[5-(4-fluorophenyl)-1-(thian-4-yl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide

C25H29FN4O2S2 — CID 71250790

About 2-[2-[5-(4-fluorophenyl)-1-(thian-4-yl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide

2-[2-[5-(4-fluorophenyl)-1-(thian-4-yl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide (PubChem CID 71250790) has the molecular formula C25H29FN4O2S2 and a molecular weight of 500.67 g/mol. Its IUPAC name is 2-[2-[5-(4-fluorophenyl)-1-(thian-4-yl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[5-(4-fluorophenyl)-1-(thian-4-yl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide
• PubChem CID: 71250790
• Molecular Formula: C25H29FN4O2S2
• Molecular Weight: 500.67 g/mol
• Exact Mass: 500.17
• IUPAC Name: 2-[2-[5-(4-fluorophenyl)-1-(thian-4-yl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide
• SMILES: O=C(Cc1csc(-c2cnn(C3CCSCC3)c2-c2ccc(F)cc2)n1)NCC1CCOCC1
• InChI: InChI=1S/C25H29FN4O2S2/c26-19-3-1-18(2-4-19)24-22(15-28-30(24)21-7-11-33-12-8-21)25-29-20(16-34-25)13-23(31)27-14-17-5-9-32-10-6-17/h1-4,15-17,21H,5-14H2,(H,27,31)
• InChIKey: ZAGOMGIQBQJSNT-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.67
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(4-fluorophenyl)-1-(thian-4-yl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide?

The IUPAC name of 2-[2-[5-(4-fluorophenyl)-1-(thian-4-yl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide (CID 71250790) is 2-[2-[5-(4-fluorophenyl)-1-(thian-4-yl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide.

What is the SMILES notation for 2-[2-[5-(4-fluorophenyl)-1-(thian-4-yl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide?

The canonical SMILES for 2-[2-[5-(4-fluorophenyl)-1-(thian-4-yl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide is O=C(Cc1csc(-c2cnn(C3CCSCC3)c2-c2ccc(F)cc2)n1)NCC1CCOCC1.

What is the InChIKey of 2-[2-[5-(4-fluorophenyl)-1-(thian-4-yl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide?

The InChIKey is ZAGOMGIQBQJSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O2S2/c26-19-3-1-18(2-4-19)24-22(15-28-30(24)21-7-11-33-12-8-21)25-29-20(16-34-25)13-23(31)27-14-17-5-9-32-10-6-17/h1-4,15-17,21H,5-14H2,(H,27,31).

What are the key properties of 2-[2-[5-(4-fluorophenyl)-1-(thian-4-yl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide?

2-[2-[5-(4-fluorophenyl)-1-(thian-4-yl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide has a molecular weight of 500.67 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-(4-fluorophenyl)-1-(thian-4-yl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide is sourced from PubChem (CID 71250790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).