1-[4-[4-[5-(2-acetylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethanone

C26H25F4N5O3S — CID 53240435

IUPAC1-[4-[4-[5-(2-acetylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethanone
SMILESCC(=O)c1ccccc1C1CC(c2csc(C3CCN(C(=O)Cn4nc(C(F)F)cc4C(F)F)CC3)n2)=NO1
InChIInChI=1S/C26H25F4N5O3S/c1-14(36)16-4-2-3-5-17(16)22-11-18(33-38-22)20-13-39-26(31-20)15-6-8-34(9-7-15)23(37)12-35-21(25(29)30)10-19(32-35)24(27)28/h2-5,10,13,15,22,24-25H,6-9,11-12H2,1H3
InChIKeyAJZFGRZEGSLXPQ-UHFFFAOYSA-N
MW563.58 g/mol
LogP5.69
Rot. Bonds8

About 1-[4-[4-[5-(2-acetylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethanone

1-[4-[4-[5-(2-acetylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 53240435) has the molecular formula C26H25F4N5O3S and a molecular weight of 563.58 g/mol. Its IUPAC name is 1-[4-[4-[5-(2-acetylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[5-(2-acetylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethanone
PubChem CID53240435
Molecular FormulaC26H25F4N5O3S
Molecular Weight563.58 g/mol
Exact Mass563.16
IUPAC Name1-[4-[4-[5-(2-acetylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethanone
SMILESCC(=O)c1ccccc1C1CC(c2csc(C3CCN(C(=O)Cn4nc(C(F)F)cc4C(F)F)CC3)n2)=NO1
InChIInChI=1S/C26H25F4N5O3S/c1-14(36)16-4-2-3-5-17(16)22-11-18(33-38-22)20-13-39-26(31-20)15-6-8-34(9-7-15)23(37)12-35-21(25(29)30)10-19(32-35)24(27)28/h2-5,10,13,15,22,24-25H,6-9,11-12H2,1H3
InChIKeyAJZFGRZEGSLXPQ-UHFFFAOYSA-N
XLogP5.69
TPSA89.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.58
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[4-[4-[5-(2-acetylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-(2-acetylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[5-(2-acetylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethanone (CID 53240435) is 1-[4-[4-[5-(2-acetylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[5-(2-acetylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[5-(2-acetylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethanone is CC(=O)c1ccccc1C1CC(c2csc(C3CCN(C(=O)Cn4nc(C(F)F)cc4C(F)F)CC3)n2)=NO1.
What is the InChIKey of 1-[4-[4-[5-(2-acetylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is AJZFGRZEGSLXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4N5O3S/c1-14(36)16-4-2-3-5-17(16)22-11-18(33-38-22)20-13-39-26(31-20)15-6-8-34(9-7-15)23(37)12-35-21(25(29)30)10-19(32-35)24(27)28/h2-5,10,13,15,22,24-25H,6-9,11-12H2,1H3.
What are the key properties of 1-[4-[4-[5-(2-acetylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethanone?
1-[4-[4-[5-(2-acetylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 563.58 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[5-(2-acetylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 53240435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).