2-[1-[1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-oxoethyl]piperidin-4-yl]-1,3-thiazole-4-carbaldehyde

C16H16F4N4O2S — CID 87560455

IUPAC2-[1-[1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-oxoethyl]piperidin-4-yl]-1,3-thiazole-4-carbaldehyde
SMILESO=Cc1csc(C2CCN(C(C=O)n3nc(C(F)F)cc3C(F)F)CC2)n1
InChIInChI=1S/C16H16F4N4O2S/c17-14(18)11-5-12(15(19)20)24(22-11)13(7-26)23-3-1-9(2-4-23)16-21-10(6-25)8-27-16/h5-9,13-15H,1-4H2
InChIKeyXPTPMDJHAAKLMT-UHFFFAOYSA-N
MW404.39 g/mol
LogP3.60
Rot. Bonds7

About 2-[1-[1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-oxoethyl]piperidin-4-yl]-1,3-thiazole-4-carbaldehyde

2-[1-[1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-oxoethyl]piperidin-4-yl]-1,3-thiazole-4-carbaldehyde (PubChem CID 87560455) has the molecular formula C16H16F4N4O2S and a molecular weight of 404.39 g/mol. Its IUPAC name is 2-[1-[1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-oxoethyl]piperidin-4-yl]-1,3-thiazole-4-carbaldehyde.

Molecular Properties

Compound Name2-[1-[1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-oxoethyl]piperidin-4-yl]-1,3-thiazole-4-carbaldehyde
PubChem CID87560455
Molecular FormulaC16H16F4N4O2S
Molecular Weight404.39 g/mol
Exact Mass404.09
IUPAC Name2-[1-[1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-oxoethyl]piperidin-4-yl]-1,3-thiazole-4-carbaldehyde
SMILESO=Cc1csc(C2CCN(C(C=O)n3nc(C(F)F)cc3C(F)F)CC2)n1
InChIInChI=1S/C16H16F4N4O2S/c17-14(18)11-5-12(15(19)20)24(22-11)13(7-26)23-3-1-9(2-4-23)16-21-10(6-25)8-27-16/h5-9,13-15H,1-4H2
InChIKeyXPTPMDJHAAKLMT-UHFFFAOYSA-N
XLogP3.60
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-oxoethyl]piperidin-4-yl]-1,3-thiazole-4-carbaldehyde?
The IUPAC name of 2-[1-[1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-oxoethyl]piperidin-4-yl]-1,3-thiazole-4-carbaldehyde (CID 87560455) is 2-[1-[1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-oxoethyl]piperidin-4-yl]-1,3-thiazole-4-carbaldehyde.
What is the SMILES notation for 2-[1-[1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-oxoethyl]piperidin-4-yl]-1,3-thiazole-4-carbaldehyde?
The canonical SMILES for 2-[1-[1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-oxoethyl]piperidin-4-yl]-1,3-thiazole-4-carbaldehyde is O=Cc1csc(C2CCN(C(C=O)n3nc(C(F)F)cc3C(F)F)CC2)n1.
What is the InChIKey of 2-[1-[1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-oxoethyl]piperidin-4-yl]-1,3-thiazole-4-carbaldehyde?
The InChIKey is XPTPMDJHAAKLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F4N4O2S/c17-14(18)11-5-12(15(19)20)24(22-11)13(7-26)23-3-1-9(2-4-23)16-21-10(6-25)8-27-16/h5-9,13-15H,1-4H2.
What are the key properties of 2-[1-[1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-oxoethyl]piperidin-4-yl]-1,3-thiazole-4-carbaldehyde?
2-[1-[1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-oxoethyl]piperidin-4-yl]-1,3-thiazole-4-carbaldehyde has a molecular weight of 404.39 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-oxoethyl]piperidin-4-yl]-1,3-thiazole-4-carbaldehyde is sourced from PubChem (CID 87560455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).