2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]-N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methylidene]acetamide

C22H28F2N2O3S — CID 166676549

About 2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]-N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methylidene]acetamide

2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]-N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methylidene]acetamide (PubChem CID 166676549) has the molecular formula C22H28F2N2O3S and a molecular weight of 438.54 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]-N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methylidene]acetamide.

Molecular Properties

• Compound Name: 2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]-N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methylidene]acetamide
• PubChem CID: 166676549
• Molecular Formula: C22H28F2N2O3S
• Molecular Weight: 438.54 g/mol
• Exact Mass: 438.18
• IUPAC Name: 2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]-N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methylidene]acetamide
• SMILES: CC(C)c1cc(OC(F)F)cc(C(C)C)c1CC(=O)/N=C/c1cnc(C(C)(C)O)s1
• InChI: InChI=1S/C22H28F2N2O3S/c1-12(2)16-7-14(29-21(23)24)8-17(13(3)4)18(16)9-19(27)25-10-15-11-26-20(30-15)22(5,6)28/h7-8,10-13,21,28H,9H2,1-6H3/b25-10+
• InChIKey: KRSBEIYUBYKJBP-KIBLKLHPSA-N
• XLogP: 5.41
• TPSA: 71.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.54
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]-N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methylidene]acetamide?

The IUPAC name of 2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]-N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methylidene]acetamide (CID 166676549) is 2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]-N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methylidene]acetamide.

What is the SMILES notation for 2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]-N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methylidene]acetamide?

The canonical SMILES for 2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]-N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methylidene]acetamide is CC(C)c1cc(OC(F)F)cc(C(C)C)c1CC(=O)/N=C/c1cnc(C(C)(C)O)s1.

What is the InChIKey of 2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]-N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methylidene]acetamide?

The InChIKey is KRSBEIYUBYKJBP-KIBLKLHPSA-N. The full InChI is InChI=1S/C22H28F2N2O3S/c1-12(2)16-7-14(29-21(23)24)8-17(13(3)4)18(16)9-19(27)25-10-15-11-26-20(30-15)22(5,6)28/h7-8,10-13,21,28H,9H2,1-6H3/b25-10+.

What are the key properties of 2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]-N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methylidene]acetamide?

2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]-N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methylidene]acetamide has a molecular weight of 438.54 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]-N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methylidene]acetamide is sourced from PubChem (CID 166676549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).