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

C37H31F4N5O3S — CID 56929043

IUPAC2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-[2-(3-naphthalen-1-ylprop-2-ynoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
SMILESO=C(Cn1nc(C(F)F)cc1C(F)F)N1CCC(c2nc(C3=NOC(c4ccccc4OCC#Cc4cccc5ccccc45)C3)cs2)CC1
InChIInChI=1S/C37H31F4N5O3S/c38-35(39)29-19-31(36(40)41)46(43-29)21-34(47)45-16-14-25(15-17-45)37-42-30(22-50-37)28-20-33(49-44-28)27-12-3-4-13-32(27)48-18-6-10-24-9-5-8-23-7-1-2-11-26(23)24/h1-5,7-9,11-13,19,22,25,33,35-36H,14-18,20-21H2
InChIKeyLFYWIETXPLWRHX-UHFFFAOYSA-N
MW701.75 g/mol
LogP8.07
Rot. Bonds9

About 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-[2-(3-naphthalen-1-ylprop-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-naphthalen-1-ylprop-2-ynoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (PubChem CID 56929043) has the molecular formula C37H31F4N5O3S and a molecular weight of 701.75 g/mol. Its IUPAC name is 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-[2-(3-naphthalen-1-ylprop-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-naphthalen-1-ylprop-2-ynoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
PubChem CID56929043
Molecular FormulaC37H31F4N5O3S
Molecular Weight701.75 g/mol
Exact Mass701.21
IUPAC Name2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-[2-(3-naphthalen-1-ylprop-2-ynoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
SMILESO=C(Cn1nc(C(F)F)cc1C(F)F)N1CCC(c2nc(C3=NOC(c4ccccc4OCC#Cc4cccc5ccccc45)C3)cs2)CC1
InChIInChI=1S/C37H31F4N5O3S/c38-35(39)29-19-31(36(40)41)46(43-29)21-34(47)45-16-14-25(15-17-45)37-42-30(22-50-37)28-20-33(49-44-28)27-12-3-4-13-32(27)48-18-6-10-24-9-5-8-23-7-1-2-11-26(23)24/h1-5,7-9,11-13,19,22,25,33,35-36H,14-18,20-21H2
InChIKeyLFYWIETXPLWRHX-UHFFFAOYSA-N
XLogP8.07
TPSA81.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.75
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-[2-(3-naphthalen-1-ylprop-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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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-[2-(3-naphthalen-1-ylprop-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-naphthalen-1-ylprop-2-ynoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (CID 56929043) is 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-[2-(3-naphthalen-1-ylprop-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-naphthalen-1-ylprop-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-naphthalen-1-ylprop-2-ynoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is O=C(Cn1nc(C(F)F)cc1C(F)F)N1CCC(c2nc(C3=NOC(c4ccccc4OCC#Cc4cccc5ccccc45)C3)cs2)CC1.
What is the InChIKey of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-[2-(3-naphthalen-1-ylprop-2-ynoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
The InChIKey is LFYWIETXPLWRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31F4N5O3S/c38-35(39)29-19-31(36(40)41)46(43-29)21-34(47)45-16-14-25(15-17-45)37-42-30(22-50-37)28-20-33(49-44-28)27-12-3-4-13-32(27)48-18-6-10-24-9-5-8-23-7-1-2-11-26(23)24/h1-5,7-9,11-13,19,22,25,33,35-36H,14-18,20-21H2.
What are the key properties of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-[2-(3-naphthalen-1-ylprop-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-naphthalen-1-ylprop-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 701.75 g/mol, XLogP of 8.07, 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-naphthalen-1-ylprop-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 56929043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).