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

C27H29F3N4O2S — CID 166728377

IUPAC4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-4-(trifluoromethyl)phenyl]-2-methylbut-3-yn-2-ol
SMILESCN1CCC(c2ncc(-c3cnc(N)c(OCc4cc(C#CC(C)(C)O)ccc4C(F)(F)F)c3)s2)CC1
InChIInChI=1S/C27H29F3N4O2S/c1-26(2,35)9-6-17-4-5-21(27(28,29)30)20(12-17)16-36-22-13-19(14-32-24(22)31)23-15-33-25(37-23)18-7-10-34(3)11-8-18/h4-5,12-15,18,35H,7-8,10-11,16H2,1-3H3,(H2,31,32)
InChIKeyDDUDIKKIMGMFIJ-UHFFFAOYSA-N
MW530.62 g/mol
LogP5.32
Rot. Bonds5

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

4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-4-(trifluoromethyl)phenyl]-2-methylbut-3-yn-2-ol (PubChem CID 166728377) has the molecular formula C27H29F3N4O2S and a molecular weight of 530.62 g/mol. Its IUPAC name is 4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-4-(trifluoromethyl)phenyl]-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]-4-(trifluoromethyl)phenyl]-2-methylbut-3-yn-2-ol
PubChem CID166728377
Molecular FormulaC27H29F3N4O2S
Molecular Weight530.62 g/mol
Exact Mass530.20
IUPAC Name4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-4-(trifluoromethyl)phenyl]-2-methylbut-3-yn-2-ol
SMILESCN1CCC(c2ncc(-c3cnc(N)c(OCc4cc(C#CC(C)(C)O)ccc4C(F)(F)F)c3)s2)CC1
InChIInChI=1S/C27H29F3N4O2S/c1-26(2,35)9-6-17-4-5-21(27(28,29)30)20(12-17)16-36-22-13-19(14-32-24(22)31)23-15-33-25(37-23)18-7-10-34(3)11-8-18/h4-5,12-15,18,35H,7-8,10-11,16H2,1-3H3,(H2,31,32)
InChIKeyDDUDIKKIMGMFIJ-UHFFFAOYSA-N
XLogP5.32
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.62
LogP ≤ 55.32
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]-4-(trifluoromethyl)phenyl]-2-methylbut-3-yn-2-ol with MolForge

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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]-4-(trifluoromethyl)phenyl]-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]-4-(trifluoromethyl)phenyl]-2-methylbut-3-yn-2-ol (CID 166728377) is 4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-4-(trifluoromethyl)phenyl]-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]-4-(trifluoromethyl)phenyl]-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]-4-(trifluoromethyl)phenyl]-2-methylbut-3-yn-2-ol is CN1CCC(c2ncc(-c3cnc(N)c(OCc4cc(C#CC(C)(C)O)ccc4C(F)(F)F)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]-4-(trifluoromethyl)phenyl]-2-methylbut-3-yn-2-ol?
The InChIKey is DDUDIKKIMGMFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O2S/c1-26(2,35)9-6-17-4-5-21(27(28,29)30)20(12-17)16-36-22-13-19(14-32-24(22)31)23-15-33-25(37-23)18-7-10-34(3)11-8-18/h4-5,12-15,18,35H,7-8,10-11,16H2,1-3H3,(H2,31,32).
What are the key properties of 4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-4-(trifluoromethyl)phenyl]-2-methylbut-3-yn-2-ol?
4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-4-(trifluoromethyl)phenyl]-2-methylbut-3-yn-2-ol has a molecular weight of 530.62 g/mol, XLogP of 5.32, 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]-4-(trifluoromethyl)phenyl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 166728377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).