[4-[5-(6-amino-5-phenylmethoxy-3-pyridinyl)-1,3-thiazol-2-yl]-1-methylpiperidin-3-yl] 2,2,2-trifluoroacetate

C23H23F3N4O3S — CID 166728357

IUPAC[4-[5-(6-amino-5-phenylmethoxy-3-pyridinyl)-1,3-thiazol-2-yl]-1-methylpiperidin-3-yl] 2,2,2-trifluoroacetate
SMILESCN1CCC(c2ncc(-c3cnc(N)c(OCc4ccccc4)c3)s2)C(OC(=O)C(F)(F)F)C1
InChIInChI=1S/C23H23F3N4O3S/c1-30-8-7-16(18(12-30)33-22(31)23(24,25)26)21-29-11-19(34-21)15-9-17(20(27)28-10-15)32-13-14-5-3-2-4-6-14/h2-6,9-11,16,18H,7-8,12-13H2,1H3,(H2,27,28)
InChIKeyYCAIHNBPLKSSBM-UHFFFAOYSA-N
MW492.52 g/mol
LogP4.26
Rot. Bonds6

About [4-[5-(6-amino-5-phenylmethoxy-3-pyridinyl)-1,3-thiazol-2-yl]-1-methylpiperidin-3-yl] 2,2,2-trifluoroacetate

[4-[5-(6-amino-5-phenylmethoxy-3-pyridinyl)-1,3-thiazol-2-yl]-1-methylpiperidin-3-yl] 2,2,2-trifluoroacetate (PubChem CID 166728357) has the molecular formula C23H23F3N4O3S and a molecular weight of 492.52 g/mol. Its IUPAC name is [4-[5-(6-amino-5-phenylmethoxy-3-pyridinyl)-1,3-thiazol-2-yl]-1-methylpiperidin-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[5-(6-amino-5-phenylmethoxy-3-pyridinyl)-1,3-thiazol-2-yl]-1-methylpiperidin-3-yl] 2,2,2-trifluoroacetate
PubChem CID166728357
Molecular FormulaC23H23F3N4O3S
Molecular Weight492.52 g/mol
Exact Mass492.14
IUPAC Name[4-[5-(6-amino-5-phenylmethoxy-3-pyridinyl)-1,3-thiazol-2-yl]-1-methylpiperidin-3-yl] 2,2,2-trifluoroacetate
SMILESCN1CCC(c2ncc(-c3cnc(N)c(OCc4ccccc4)c3)s2)C(OC(=O)C(F)(F)F)C1
InChIInChI=1S/C23H23F3N4O3S/c1-30-8-7-16(18(12-30)33-22(31)23(24,25)26)21-29-11-19(34-21)15-9-17(20(27)28-10-15)32-13-14-5-3-2-4-6-14/h2-6,9-11,16,18H,7-8,12-13H2,1H3,(H2,27,28)
InChIKeyYCAIHNBPLKSSBM-UHFFFAOYSA-N
XLogP4.26
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.52
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}

Analyze [4-[5-(6-amino-5-phenylmethoxy-3-pyridinyl)-1,3-thiazol-2-yl]-1-methylpiperidin-3-yl] 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[5-(6-amino-5-phenylmethoxy-3-pyridinyl)-1,3-thiazol-2-yl]-1-methylpiperidin-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-[5-(6-amino-5-phenylmethoxy-3-pyridinyl)-1,3-thiazol-2-yl]-1-methylpiperidin-3-yl] 2,2,2-trifluoroacetate (CID 166728357) is [4-[5-(6-amino-5-phenylmethoxy-3-pyridinyl)-1,3-thiazol-2-yl]-1-methylpiperidin-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[5-(6-amino-5-phenylmethoxy-3-pyridinyl)-1,3-thiazol-2-yl]-1-methylpiperidin-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[5-(6-amino-5-phenylmethoxy-3-pyridinyl)-1,3-thiazol-2-yl]-1-methylpiperidin-3-yl] 2,2,2-trifluoroacetate is CN1CCC(c2ncc(-c3cnc(N)c(OCc4ccccc4)c3)s2)C(OC(=O)C(F)(F)F)C1.
What is the InChIKey of [4-[5-(6-amino-5-phenylmethoxy-3-pyridinyl)-1,3-thiazol-2-yl]-1-methylpiperidin-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is YCAIHNBPLKSSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O3S/c1-30-8-7-16(18(12-30)33-22(31)23(24,25)26)21-29-11-19(34-21)15-9-17(20(27)28-10-15)32-13-14-5-3-2-4-6-14/h2-6,9-11,16,18H,7-8,12-13H2,1H3,(H2,27,28).
What are the key properties of [4-[5-(6-amino-5-phenylmethoxy-3-pyridinyl)-1,3-thiazol-2-yl]-1-methylpiperidin-3-yl] 2,2,2-trifluoroacetate?
[4-[5-(6-amino-5-phenylmethoxy-3-pyridinyl)-1,3-thiazol-2-yl]-1-methylpiperidin-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 492.52 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(6-amino-5-phenylmethoxy-3-pyridinyl)-1,3-thiazol-2-yl]-1-methylpiperidin-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 166728357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).