1-[2-[4-[4-[(5R)-5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]azepan-2-one

C25H28F2N4O3S — CID 135362912

About 1-[2-[4-[4-[(5R)-5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]azepan-2-one

1-[2-[4-[4-[(5R)-5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]azepan-2-one (PubChem CID 135362912) has the molecular formula C25H28F2N4O3S and a molecular weight of 502.59 g/mol. Its IUPAC name is 1-[2-[4-[4-[(5R)-5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]azepan-2-one.

Molecular Properties

• Compound Name: 1-[2-[4-[4-[(5R)-5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]azepan-2-one
• PubChem CID: 135362912
• Molecular Formula: C25H28F2N4O3S
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.19
• IUPAC Name: 1-[2-[4-[4-[(5R)-5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]azepan-2-one
• SMILES: O=C(CN1CCCCCC1=O)N1CCC(c2nc(C3=NO[C@@H](c4c(F)cccc4F)C3)cs2)CC1
• InChI: InChI=1S/C25H28F2N4O3S/c26-17-5-4-6-18(27)24(17)21-13-19(29-34-21)20-15-35-25(28-20)16-8-11-30(12-9-16)23(33)14-31-10-3-1-2-7-22(31)32/h4-6,15-16,21H,1-3,7-14H2/t21-/m1/s1
• InChIKey: MDNYKHHMQVXMFV-OAQYLSRUSA-N
• XLogP: 4.40
• TPSA: 75.10 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4-[(5R)-5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]azepan-2-one?

The IUPAC name of 1-[2-[4-[4-[(5R)-5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]azepan-2-one (CID 135362912) is 1-[2-[4-[4-[(5R)-5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]azepan-2-one.

What is the SMILES notation for 1-[2-[4-[4-[(5R)-5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]azepan-2-one?

The canonical SMILES for 1-[2-[4-[4-[(5R)-5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]azepan-2-one is O=C(CN1CCCCCC1=O)N1CCC(c2nc(C3=NO[C@@H](c4c(F)cccc4F)C3)cs2)CC1.

What is the InChIKey of 1-[2-[4-[4-[(5R)-5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]azepan-2-one?

The InChIKey is MDNYKHHMQVXMFV-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H28F2N4O3S/c26-17-5-4-6-18(27)24(17)21-13-19(29-34-21)20-15-35-25(28-20)16-8-11-30(12-9-16)23(33)14-31-10-3-1-2-7-22(31)32/h4-6,15-16,21H,1-3,7-14H2/t21-/m1/s1.

What are the key properties of 1-[2-[4-[4-[(5R)-5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]azepan-2-one?

1-[2-[4-[4-[(5R)-5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]azepan-2-one has a molecular weight of 502.59 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[4-[(5R)-5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]azepan-2-one is sourced from PubChem (CID 135362912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).