4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-ol

C26H27F3N4O2S — CID 147469196

IUPAC4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-ol
SMILESCN1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC(C)(O)C(F)(F)F)c4)c3)s2)CC1
InChIInChI=1S/C26H27F3N4O2S/c1-25(34,26(27,28)29)9-6-17-4-3-5-18(12-17)16-35-21-13-20(14-31-23(21)30)22-15-32-24(36-22)19-7-10-33(2)11-8-19/h3-5,12-15,19,34H,7-8,10-11,16H2,1-2H3,(H2,30,31)
InChIKeyFBKTYJWUNKTNSS-UHFFFAOYSA-N
MW516.59 g/mol
LogP4.84
Rot. Bonds5

About 4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-ol

4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-ol (PubChem CID 147469196) has the molecular formula C26H27F3N4O2S and a molecular weight of 516.59 g/mol. Its IUPAC name is 4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-ol
PubChem CID147469196
Molecular FormulaC26H27F3N4O2S
Molecular Weight516.59 g/mol
Exact Mass516.18
IUPAC Name4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-ol
SMILESCN1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC(C)(O)C(F)(F)F)c4)c3)s2)CC1
InChIInChI=1S/C26H27F3N4O2S/c1-25(34,26(27,28)29)9-6-17-4-3-5-18(12-17)16-35-21-13-20(14-31-23(21)30)22-15-32-24(36-22)19-7-10-33(2)11-8-19/h3-5,12-15,19,34H,7-8,10-11,16H2,1-2H3,(H2,30,31)
InChIKeyFBKTYJWUNKTNSS-UHFFFAOYSA-N
XLogP4.84
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.59
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-ol 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-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-ol (CID 147469196) is 4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-ol is CN1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC(C)(O)C(F)(F)F)c4)c3)s2)CC1.
What is the InChIKey of 4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-ol?
The InChIKey is FBKTYJWUNKTNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O2S/c1-25(34,26(27,28)29)9-6-17-4-3-5-18(12-17)16-35-21-13-20(14-31-23(21)30)22-15-32-24(36-22)19-7-10-33(2)11-8-19/h3-5,12-15,19,34H,7-8,10-11,16H2,1-2H3,(H2,30,31).
What are the key properties of 4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-ol?
4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-ol has a molecular weight of 516.59 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 147469196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).