2-[1-[2-[(1,1,5,5-tetrafluoro-4-iminopentan-2-ylidene)amino]acetyl]piperidin-4-yl]-1,3-thiazole-4-carbaldehyde

C16H18F4N4O2S — CID 91208955

IUPAC2-[1-[2-[(1,1,5,5-tetrafluoro-4-iminopentan-2-ylidene)amino]acetyl]piperidin-4-yl]-1,3-thiazole-4-carbaldehyde
SMILES[H]/N=C(/C/C(=N/CC(=O)N1CCC(c2nc(C=O)cs2)CC1)C(F)F)C(F)F
InChIInChI=1S/C16H18F4N4O2S/c17-14(18)11(21)5-12(15(19)20)22-6-13(26)24-3-1-9(2-4-24)16-23-10(7-25)8-27-16/h7-9,14-15,21H,1-6H2/b21-11-,22-12-
InChIKeyKVTTWRAAKJKBSU-IINORCHSSA-N
MW406.41 g/mol
LogP3.04
Rot. Bonds8

About 2-[1-[2-[(1,1,5,5-tetrafluoro-4-iminopentan-2-ylidene)amino]acetyl]piperidin-4-yl]-1,3-thiazole-4-carbaldehyde

2-[1-[2-[(1,1,5,5-tetrafluoro-4-iminopentan-2-ylidene)amino]acetyl]piperidin-4-yl]-1,3-thiazole-4-carbaldehyde (PubChem CID 91208955) has the molecular formula C16H18F4N4O2S and a molecular weight of 406.41 g/mol. Its IUPAC name is 2-[1-[2-[(1,1,5,5-tetrafluoro-4-iminopentan-2-ylidene)amino]acetyl]piperidin-4-yl]-1,3-thiazole-4-carbaldehyde.

Molecular Properties

Compound Name2-[1-[2-[(1,1,5,5-tetrafluoro-4-iminopentan-2-ylidene)amino]acetyl]piperidin-4-yl]-1,3-thiazole-4-carbaldehyde
PubChem CID91208955
Molecular FormulaC16H18F4N4O2S
Molecular Weight406.41 g/mol
Exact Mass406.11
IUPAC Name2-[1-[2-[(1,1,5,5-tetrafluoro-4-iminopentan-2-ylidene)amino]acetyl]piperidin-4-yl]-1,3-thiazole-4-carbaldehyde
SMILES[H]/N=C(/C/C(=N/CC(=O)N1CCC(c2nc(C=O)cs2)CC1)C(F)F)C(F)F
InChIInChI=1S/C16H18F4N4O2S/c17-14(18)11(21)5-12(15(19)20)22-6-13(26)24-3-1-9(2-4-24)16-23-10(7-25)8-27-16/h7-9,14-15,21H,1-6H2/b21-11-,22-12-
InChIKeyKVTTWRAAKJKBSU-IINORCHSSA-N
XLogP3.04
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(1,1,5,5-tetrafluoro-4-iminopentan-2-ylidene)amino]acetyl]piperidin-4-yl]-1,3-thiazole-4-carbaldehyde?
The IUPAC name of 2-[1-[2-[(1,1,5,5-tetrafluoro-4-iminopentan-2-ylidene)amino]acetyl]piperidin-4-yl]-1,3-thiazole-4-carbaldehyde (CID 91208955) is 2-[1-[2-[(1,1,5,5-tetrafluoro-4-iminopentan-2-ylidene)amino]acetyl]piperidin-4-yl]-1,3-thiazole-4-carbaldehyde.
What is the SMILES notation for 2-[1-[2-[(1,1,5,5-tetrafluoro-4-iminopentan-2-ylidene)amino]acetyl]piperidin-4-yl]-1,3-thiazole-4-carbaldehyde?
The canonical SMILES for 2-[1-[2-[(1,1,5,5-tetrafluoro-4-iminopentan-2-ylidene)amino]acetyl]piperidin-4-yl]-1,3-thiazole-4-carbaldehyde is [H]/N=C(/C/C(=N/CC(=O)N1CCC(c2nc(C=O)cs2)CC1)C(F)F)C(F)F.
What is the InChIKey of 2-[1-[2-[(1,1,5,5-tetrafluoro-4-iminopentan-2-ylidene)amino]acetyl]piperidin-4-yl]-1,3-thiazole-4-carbaldehyde?
The InChIKey is KVTTWRAAKJKBSU-IINORCHSSA-N. The full InChI is InChI=1S/C16H18F4N4O2S/c17-14(18)11(21)5-12(15(19)20)22-6-13(26)24-3-1-9(2-4-24)16-23-10(7-25)8-27-16/h7-9,14-15,21H,1-6H2/b21-11-,22-12-.
What are the key properties of 2-[1-[2-[(1,1,5,5-tetrafluoro-4-iminopentan-2-ylidene)amino]acetyl]piperidin-4-yl]-1,3-thiazole-4-carbaldehyde?
2-[1-[2-[(1,1,5,5-tetrafluoro-4-iminopentan-2-ylidene)amino]acetyl]piperidin-4-yl]-1,3-thiazole-4-carbaldehyde has a molecular weight of 406.41 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(1,1,5,5-tetrafluoro-4-iminopentan-2-ylidene)amino]acetyl]piperidin-4-yl]-1,3-thiazole-4-carbaldehyde is sourced from PubChem (CID 91208955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).