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

C30H33F4N5O3SSi — CID 56928952

IUPAC2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-[2-(3-trimethylsilylprop-2-ynoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
SMILESC[Si](C)(C)C#CCOc1ccccc1C1CC(c2csc(C3CCN(C(=O)Cn4nc(C(F)F)cc4C(F)F)CC3)n2)=NO1
InChIInChI=1S/C30H33F4N5O3SSi/c1-44(2,3)14-6-13-41-25-8-5-4-7-20(25)26-16-21(37-42-26)23-18-43-30(35-23)19-9-11-38(12-10-19)27(40)17-39-24(29(33)34)15-22(36-39)28(31)32/h4-5,7-8,15,18-19,26,28-29H,9-13,16-17H2,1-3H3
InChIKeyFEHXKQTYMVUFLV-UHFFFAOYSA-N
MW647.77 g/mol
LogP6.75
Rot. Bonds9

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

2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-[2-(3-trimethylsilylprop-2-ynoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (PubChem CID 56928952) has the molecular formula C30H33F4N5O3SSi and a molecular weight of 647.77 g/mol. Its IUPAC name is 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-[2-(3-trimethylsilylprop-2-ynoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-[2-(3-trimethylsilylprop-2-ynoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
PubChem CID56928952
Molecular FormulaC30H33F4N5O3SSi
Molecular Weight647.77 g/mol
Exact Mass647.20
IUPAC Name2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-[2-(3-trimethylsilylprop-2-ynoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
SMILESC[Si](C)(C)C#CCOc1ccccc1C1CC(c2csc(C3CCN(C(=O)Cn4nc(C(F)F)cc4C(F)F)CC3)n2)=NO1
InChIInChI=1S/C30H33F4N5O3SSi/c1-44(2,3)14-6-13-41-25-8-5-4-7-20(25)26-16-21(37-42-26)23-18-43-30(35-23)19-9-11-38(12-10-19)27(40)17-39-24(29(33)34)15-22(36-39)28(31)32/h4-5,7-8,15,18-19,26,28-29H,9-13,16-17H2,1-3H3
InChIKeyFEHXKQTYMVUFLV-UHFFFAOYSA-N
XLogP6.75
TPSA81.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.77
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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

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Related Compounds

CID 56945145
CID 56945145
CID 25256760
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CID 56832580
CID 56832580
CID 56929043
CID 56929043
CID 66584687
CID 66584687
CID 66600965
CID 66600965
CID 66601275
CID 66601275
CID 66601378
CID 66601378
CID 66601773
CID 66601773
CID 66749341
CID 66749341
CID 66749434
CID 66749434
CID 66961796
CID 66961796

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-[2-(3-trimethylsilylprop-2-ynoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-[2-(3-trimethylsilylprop-2-ynoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (CID 56928952) is 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-[2-(3-trimethylsilylprop-2-ynoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-[2-(3-trimethylsilylprop-2-ynoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-[2-(3-trimethylsilylprop-2-ynoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is C[Si](C)(C)C#CCOc1ccccc1C1CC(c2csc(C3CCN(C(=O)Cn4nc(C(F)F)cc4C(F)F)CC3)n2)=NO1.
What is the InChIKey of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-[2-(3-trimethylsilylprop-2-ynoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
The InChIKey is FEHXKQTYMVUFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F4N5O3SSi/c1-44(2,3)14-6-13-41-25-8-5-4-7-20(25)26-16-21(37-42-26)23-18-43-30(35-23)19-9-11-38(12-10-19)27(40)17-39-24(29(33)34)15-22(36-39)28(31)32/h4-5,7-8,15,18-19,26,28-29H,9-13,16-17H2,1-3H3.
What are the key properties of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-[2-(3-trimethylsilylprop-2-ynoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-[2-(3-trimethylsilylprop-2-ynoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone has a molecular weight of 647.77 g/mol, XLogP of 6.75, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-[2-(3-trimethylsilylprop-2-ynoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 56928952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).