N-[3-(2-tert-butyl-1,3-thiazol-5-yl)-4-cyclobutyl-1-methylpyrazol-5-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide

C21H26F4N4OS — CID 170134579

About N-[3-(2-tert-butyl-1,3-thiazol-5-yl)-4-cyclobutyl-1-methylpyrazol-5-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide

N-[3-(2-tert-butyl-1,3-thiazol-5-yl)-4-cyclobutyl-1-methylpyrazol-5-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide (PubChem CID 170134579) has the molecular formula C21H26F4N4OS and a molecular weight of 458.53 g/mol. Its IUPAC name is N-[3-(2-tert-butyl-1,3-thiazol-5-yl)-4-cyclobutyl-1-methylpyrazol-5-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide.

Molecular Properties

• Compound Name: N-[3-(2-tert-butyl-1,3-thiazol-5-yl)-4-cyclobutyl-1-methylpyrazol-5-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide
• PubChem CID: 170134579
• Molecular Formula: C21H26F4N4OS
• Molecular Weight: 458.53 g/mol
• Exact Mass: 458.18
• IUPAC Name: N-[3-(2-tert-butyl-1,3-thiazol-5-yl)-4-cyclobutyl-1-methylpyrazol-5-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide
• SMILES: Cn1nc(-c2cnc(C(C)(C)C)s2)c(C2CCC2)c1NC(=O)C[C@H]1CC(F)(F)C1(F)F
• InChI: InChI=1S/C21H26F4N4OS/c1-19(2,3)18-26-10-13(31-18)16-15(11-6-5-7-11)17(29(4)28-16)27-14(30)8-12-9-20(22,23)21(12,24)25/h10-12H,5-9H2,1-4H3,(H,27,30)/t12-/m0/s1
• InChIKey: JQWPRWUCOFYSEJ-LBPRGKRZSA-N
• XLogP: 5.73
• TPSA: 59.81 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	458.53
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-tert-butyl-1,3-thiazol-5-yl)-4-cyclobutyl-1-methylpyrazol-5-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide?

The IUPAC name of N-[3-(2-tert-butyl-1,3-thiazol-5-yl)-4-cyclobutyl-1-methylpyrazol-5-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide (CID 170134579) is N-[3-(2-tert-butyl-1,3-thiazol-5-yl)-4-cyclobutyl-1-methylpyrazol-5-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide.

What is the SMILES notation for N-[3-(2-tert-butyl-1,3-thiazol-5-yl)-4-cyclobutyl-1-methylpyrazol-5-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide?

The canonical SMILES for N-[3-(2-tert-butyl-1,3-thiazol-5-yl)-4-cyclobutyl-1-methylpyrazol-5-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide is Cn1nc(-c2cnc(C(C)(C)C)s2)c(C2CCC2)c1NC(=O)C[C@H]1CC(F)(F)C1(F)F.

What is the InChIKey of N-[3-(2-tert-butyl-1,3-thiazol-5-yl)-4-cyclobutyl-1-methylpyrazol-5-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide?

The InChIKey is JQWPRWUCOFYSEJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H26F4N4OS/c1-19(2,3)18-26-10-13(31-18)16-15(11-6-5-7-11)17(29(4)28-16)27-14(30)8-12-9-20(22,23)21(12,24)25/h10-12H,5-9H2,1-4H3,(H,27,30)/t12-/m0/s1.

What are the key properties of N-[3-(2-tert-butyl-1,3-thiazol-5-yl)-4-cyclobutyl-1-methylpyrazol-5-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide?

N-[3-(2-tert-butyl-1,3-thiazol-5-yl)-4-cyclobutyl-1-methylpyrazol-5-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide has a molecular weight of 458.53 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-tert-butyl-1,3-thiazol-5-yl)-4-cyclobutyl-1-methylpyrazol-5-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide is sourced from PubChem (CID 170134579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).