N-[[4-(difluoromethoxy)phenyl]methyl]-2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

C28H26F2N4O4S — CID 3590807

About N-[[4-(difluoromethoxy)phenyl]methyl]-2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-[[4-(difluoromethoxy)phenyl]methyl]-2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 3590807) has the molecular formula C28H26F2N4O4S and a molecular weight of 552.60 g/mol. Its IUPAC name is N-[[4-(difluoromethoxy)phenyl]methyl]-2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(difluoromethoxy)phenyl]methyl]-2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 3590807
• Molecular Formula: C28H26F2N4O4S
• Molecular Weight: 552.60 g/mol
• Exact Mass: 552.16
• IUPAC Name: N-[[4-(difluoromethoxy)phenyl]methyl]-2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
• SMILES: Cc1onc(-c2ccccc2)c1C(=O)N1CCC(c2nc(C(=O)NCc3ccc(OC(F)F)cc3)cs2)CC1
• InChI: InChI=1S/C28H26F2N4O4S/c1-17-23(24(33-38-17)19-5-3-2-4-6-19)27(36)34-13-11-20(12-14-34)26-32-22(16-39-26)25(35)31-15-18-7-9-21(10-8-18)37-28(29)30/h2-10,16,20,28H,11-15H2,1H3,(H,31,35)
• InChIKey: RKGFEQGQSBLOLC-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 97.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.60
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethoxy)phenyl]methyl]-2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[[4-(difluoromethoxy)phenyl]methyl]-2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 3590807) is N-[[4-(difluoromethoxy)phenyl]methyl]-2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[[4-(difluoromethoxy)phenyl]methyl]-2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[[4-(difluoromethoxy)phenyl]methyl]-2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is Cc1onc(-c2ccccc2)c1C(=O)N1CCC(c2nc(C(=O)NCc3ccc(OC(F)F)cc3)cs2)CC1.

What is the InChIKey of N-[[4-(difluoromethoxy)phenyl]methyl]-2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is RKGFEQGQSBLOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N4O4S/c1-17-23(24(33-38-17)19-5-3-2-4-6-19)27(36)34-13-11-20(12-14-34)26-32-22(16-39-26)25(35)31-15-18-7-9-21(10-8-18)37-28(29)30/h2-10,16,20,28H,11-15H2,1H3,(H,31,35).

What are the key properties of N-[[4-(difluoromethoxy)phenyl]methyl]-2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?

N-[[4-(difluoromethoxy)phenyl]methyl]-2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 552.60 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(difluoromethoxy)phenyl]methyl]-2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3590807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).