4-[3-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol

C25H27FN4O2S — CID 148799255

IUPAC4-[3-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1ccc(F)c(COc2cc(-c3cnc(C4CCNCC4)s3)cnc2N)c1
InChIInChI=1S/C25H27FN4O2S/c1-25(2,31)8-5-16-3-4-20(26)19(11-16)15-32-21-12-18(13-29-23(21)27)22-14-30-24(33-22)17-6-9-28-10-7-17/h3-4,11-14,17,28,31H,6-7,9-10,15H2,1-2H3,(H2,27,29)
InChIKeyONSAMRKSIPDACS-UHFFFAOYSA-N
MW466.58 g/mol
LogP4.09
Rot. Bonds5

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

4-[3-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol (PubChem CID 148799255) has the molecular formula C25H27FN4O2S and a molecular weight of 466.58 g/mol. Its IUPAC name is 4-[3-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[3-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol
PubChem CID148799255
Molecular FormulaC25H27FN4O2S
Molecular Weight466.58 g/mol
Exact Mass466.18
IUPAC Name4-[3-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1ccc(F)c(COc2cc(-c3cnc(C4CCNCC4)s3)cnc2N)c1
InChIInChI=1S/C25H27FN4O2S/c1-25(2,31)8-5-16-3-4-20(26)19(11-16)15-32-21-12-18(13-29-23(21)27)22-14-30-24(33-22)17-6-9-28-10-7-17/h3-4,11-14,17,28,31H,6-7,9-10,15H2,1-2H3,(H2,27,29)
InChIKeyONSAMRKSIPDACS-UHFFFAOYSA-N
XLogP4.09
TPSA93.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 54.09
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[3-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol (CID 148799255) is 4-[3-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[3-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[3-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol is CC(C)(O)C#Cc1ccc(F)c(COc2cc(-c3cnc(C4CCNCC4)s3)cnc2N)c1.
What is the InChIKey of 4-[3-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol?
The InChIKey is ONSAMRKSIPDACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O2S/c1-25(2,31)8-5-16-3-4-20(26)19(11-16)15-32-21-12-18(13-29-23(21)27)22-14-30-24(33-22)17-6-9-28-10-7-17/h3-4,11-14,17,28,31H,6-7,9-10,15H2,1-2H3,(H2,27,29).
What are the key properties of 4-[3-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol?
4-[3-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol has a molecular weight of 466.58 g/mol, XLogP of 4.09, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 148799255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).