N-[3-[2-(1-bicyclo[1.1.1]pentanyl)-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]acetamide

C25H26FN5O3S2 — CID 170243142

About N-[3-[2-(1-bicyclo[1.1.1]pentanyl)-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]acetamide

N-[3-[2-(1-bicyclo[1.1.1]pentanyl)-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]acetamide (PubChem CID 170243142) has the molecular formula C25H26FN5O3S2 and a molecular weight of 527.65 g/mol. Its IUPAC name is N-[3-[2-(1-bicyclo[1.1.1]pentanyl)-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[2-(1-bicyclo[1.1.1]pentanyl)-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]acetamide
• PubChem CID: 170243142
• Molecular Formula: C25H26FN5O3S2
• Molecular Weight: 527.65 g/mol
• Exact Mass: 527.15
• IUPAC Name: N-[3-[2-(1-bicyclo[1.1.1]pentanyl)-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]acetamide
• SMILES: CC(=O)Nc1cccc(-c2nc(C34CC(C3)C4)sc2-c2ccnc(NC3CCS(=O)(=O)CC3)n2)c1F
• InChI: InChI=1S/C25H26FN5O3S2/c1-14(32)28-18-4-2-3-17(20(18)26)21-22(35-23(31-21)25-11-15(12-25)13-25)19-5-8-27-24(30-19)29-16-6-9-36(33,34)10-7-16/h2-5,8,15-16H,6-7,9-13H2,1H3,(H,28,32)(H,27,29,30)
• InChIKey: BCAAWFUMYARJAK-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 113.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.65
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(1-bicyclo[1.1.1]pentanyl)-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]acetamide?

The IUPAC name of N-[3-[2-(1-bicyclo[1.1.1]pentanyl)-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]acetamide (CID 170243142) is N-[3-[2-(1-bicyclo[1.1.1]pentanyl)-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]acetamide.

What is the SMILES notation for N-[3-[2-(1-bicyclo[1.1.1]pentanyl)-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]acetamide?

The canonical SMILES for N-[3-[2-(1-bicyclo[1.1.1]pentanyl)-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]acetamide is CC(=O)Nc1cccc(-c2nc(C34CC(C3)C4)sc2-c2ccnc(NC3CCS(=O)(=O)CC3)n2)c1F.

What is the InChIKey of N-[3-[2-(1-bicyclo[1.1.1]pentanyl)-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]acetamide?

The InChIKey is BCAAWFUMYARJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O3S2/c1-14(32)28-18-4-2-3-17(20(18)26)21-22(35-23(31-21)25-11-15(12-25)13-25)19-5-8-27-24(30-19)29-16-6-9-36(33,34)10-7-16/h2-5,8,15-16H,6-7,9-13H2,1H3,(H,28,32)(H,27,29,30).

What are the key properties of N-[3-[2-(1-bicyclo[1.1.1]pentanyl)-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]acetamide?

N-[3-[2-(1-bicyclo[1.1.1]pentanyl)-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]acetamide has a molecular weight of 527.65 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(1-bicyclo[1.1.1]pentanyl)-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]acetamide is sourced from PubChem (CID 170243142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).