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

C23H30F2N2O3S — CID 166676492

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

2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]-N-[[2-(2-hydroxypropan-2-yl)-4-methyl-1,3-thiazol-5-yl]methylidene]acetamide (PubChem CID 166676492) has the molecular formula C23H30F2N2O3S and a molecular weight of 452.57 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]-N-[[2-(2-hydroxypropan-2-yl)-4-methyl-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)-4-methyl-1,3-thiazol-5-yl]methylidene]acetamide
• PubChem CID: 166676492
• Molecular Formula: C23H30F2N2O3S
• Molecular Weight: 452.57 g/mol
• Exact Mass: 452.19
• IUPAC Name: 2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]-N-[[2-(2-hydroxypropan-2-yl)-4-methyl-1,3-thiazol-5-yl]methylidene]acetamide
• SMILES: Cc1nc(C(C)(C)O)sc1/C=N/C(=O)Cc1c(C(C)C)cc(OC(F)F)cc1C(C)C
• InChI: InChI=1S/C23H30F2N2O3S/c1-12(2)16-8-15(30-22(24)25)9-17(13(3)4)18(16)10-20(28)26-11-19-14(5)27-21(31-19)23(6,7)29/h8-9,11-13,22,29H,10H2,1-7H3/b26-11+
• InChIKey: NKTRNSKCRBHGBJ-KBKYJPHKSA-N
• XLogP: 5.72
• TPSA: 71.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.57
LogP ≤ 5	5.72
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)-4-methyl-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)-4-methyl-1,3-thiazol-5-yl]methylidene]acetamide (CID 166676492) is 2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]-N-[[2-(2-hydroxypropan-2-yl)-4-methyl-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)-4-methyl-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)-4-methyl-1,3-thiazol-5-yl]methylidene]acetamide is Cc1nc(C(C)(C)O)sc1/C=N/C(=O)Cc1c(C(C)C)cc(OC(F)F)cc1C(C)C.

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

The InChIKey is NKTRNSKCRBHGBJ-KBKYJPHKSA-N. The full InChI is InChI=1S/C23H30F2N2O3S/c1-12(2)16-8-15(30-22(24)25)9-17(13(3)4)18(16)10-20(28)26-11-19-14(5)27-21(31-19)23(6,7)29/h8-9,11-13,22,29H,10H2,1-7H3/b26-11+.

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

2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]-N-[[2-(2-hydroxypropan-2-yl)-4-methyl-1,3-thiazol-5-yl]methylidene]acetamide has a molecular weight of 452.57 g/mol, XLogP of 5.72, 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)-4-methyl-1,3-thiazol-5-yl]methylidene]acetamide is sourced from PubChem (CID 166676492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).