1-[4-[4-[(E)-hydroxyiminomethyl]-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

C17H20F3N5O2S — CID 87411645

IUPAC1-[4-[4-[(E)-hydroxyiminomethyl]-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1sc(C2CCN(C(=O)Cn3nc(C(F)(F)F)cc3C)CC2)nc1/C=N/O
InChIInChI=1S/C17H20F3N5O2S/c1-10-7-14(17(18,19)20)23-25(10)9-15(26)24-5-3-12(4-6-24)16-22-13(8-21-27)11(2)28-16/h7-8,12,27H,3-6,9H2,1-2H3/b21-8+
InChIKeyNDPBEMMPKAYLIC-ODCIPOBUSA-N
MW415.44 g/mol
LogP3.19
Rot. Bonds4

About 1-[4-[4-[(E)-hydroxyiminomethyl]-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[4-[4-[(E)-hydroxyiminomethyl]-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 87411645) has the molecular formula C17H20F3N5O2S and a molecular weight of 415.44 g/mol. Its IUPAC name is 1-[4-[4-[(E)-hydroxyiminomethyl]-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(E)-hydroxyiminomethyl]-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID87411645
Molecular FormulaC17H20F3N5O2S
Molecular Weight415.44 g/mol
Exact Mass415.13
IUPAC Name1-[4-[4-[(E)-hydroxyiminomethyl]-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1sc(C2CCN(C(=O)Cn3nc(C(F)(F)F)cc3C)CC2)nc1/C=N/O
InChIInChI=1S/C17H20F3N5O2S/c1-10-7-14(17(18,19)20)23-25(10)9-15(26)24-5-3-12(4-6-24)16-22-13(8-21-27)11(2)28-16/h7-8,12,27H,3-6,9H2,1-2H3/b21-8+
InChIKeyNDPBEMMPKAYLIC-ODCIPOBUSA-N
XLogP3.19
TPSA83.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(E)-hydroxyiminomethyl]-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[(E)-hydroxyiminomethyl]-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 87411645) is 1-[4-[4-[(E)-hydroxyiminomethyl]-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[(E)-hydroxyiminomethyl]-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[(E)-hydroxyiminomethyl]-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is Cc1sc(C2CCN(C(=O)Cn3nc(C(F)(F)F)cc3C)CC2)nc1/C=N/O.
What is the InChIKey of 1-[4-[4-[(E)-hydroxyiminomethyl]-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is NDPBEMMPKAYLIC-ODCIPOBUSA-N. The full InChI is InChI=1S/C17H20F3N5O2S/c1-10-7-14(17(18,19)20)23-25(10)9-15(26)24-5-3-12(4-6-24)16-22-13(8-21-27)11(2)28-16/h7-8,12,27H,3-6,9H2,1-2H3/b21-8+.
What are the key properties of 1-[4-[4-[(E)-hydroxyiminomethyl]-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[4-[4-[(E)-hydroxyiminomethyl]-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 415.44 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(E)-hydroxyiminomethyl]-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 87411645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).