4-tert-butyl-N-[4-[1-[(5-fluoro-2-pyridinyl)methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide

C24H27FN4OS — CID 132772500

About 4-tert-butyl-N-[4-[1-[(5-fluoro-2-pyridinyl)methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide

4-tert-butyl-N-[4-[1-[(5-fluoro-2-pyridinyl)methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide (PubChem CID 132772500) has the molecular formula C24H27FN4OS and a molecular weight of 438.57 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-[1-[(5-fluoro-2-pyridinyl)methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[4-[1-[(5-fluoro-2-pyridinyl)methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide
• PubChem CID: 132772500
• Molecular Formula: C24H27FN4OS
• Molecular Weight: 438.57 g/mol
• Exact Mass: 438.19
• IUPAC Name: 4-tert-butyl-N-[4-[1-[(5-fluoro-2-pyridinyl)methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide
• SMILES: CC(C)(C)c1ccc(C(=O)Nc2nc(C3CCCN3Cc3ccc(F)cn3)cs2)cc1
• InChI: InChI=1S/C24H27FN4OS/c1-24(2,3)17-8-6-16(7-9-17)22(30)28-23-27-20(15-31-23)21-5-4-12-29(21)14-19-11-10-18(25)13-26-19/h6-11,13,15,21H,4-5,12,14H2,1-3H3,(H,27,28,30)
• InChIKey: PKYNRBUBWCUMSV-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.57
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-[1-[(5-fluoro-2-pyridinyl)methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide?

The IUPAC name of 4-tert-butyl-N-[4-[1-[(5-fluoro-2-pyridinyl)methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide (CID 132772500) is 4-tert-butyl-N-[4-[1-[(5-fluoro-2-pyridinyl)methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[4-[1-[(5-fluoro-2-pyridinyl)methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[4-[1-[(5-fluoro-2-pyridinyl)methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide is CC(C)(C)c1ccc(C(=O)Nc2nc(C3CCCN3Cc3ccc(F)cn3)cs2)cc1.

What is the InChIKey of 4-tert-butyl-N-[4-[1-[(5-fluoro-2-pyridinyl)methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide?

The InChIKey is PKYNRBUBWCUMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4OS/c1-24(2,3)17-8-6-16(7-9-17)22(30)28-23-27-20(15-31-23)21-5-4-12-29(21)14-19-11-10-18(25)13-26-19/h6-11,13,15,21H,4-5,12,14H2,1-3H3,(H,27,28,30).

What are the key properties of 4-tert-butyl-N-[4-[1-[(5-fluoro-2-pyridinyl)methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide?

4-tert-butyl-N-[4-[1-[(5-fluoro-2-pyridinyl)methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 438.57 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[4-[1-[(5-fluoro-2-pyridinyl)methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 132772500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).