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

C25H29N5O2S — CID 158374571

IUPAC4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-2-pyridinyl]-2-methylbut-3-yn-2-ol
SMILESCN1CCC(c2ncc(-c3cnc(N)c(OCc4ccnc(C#CC(C)(C)O)c4)c3)s2)CC1
InChIInChI=1S/C25H29N5O2S/c1-25(2,31)8-4-20-12-17(5-9-27-20)16-32-21-13-19(14-28-23(21)26)22-15-29-24(33-22)18-6-10-30(3)11-7-18/h5,9,12-15,18,31H,6-7,10-11,16H2,1-3H3,(H2,26,28)
InChIKeyGCDFTTVMLJYJJZ-UHFFFAOYSA-N
MW463.61 g/mol
LogP3.69
Rot. Bonds5

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

4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-2-pyridinyl]-2-methylbut-3-yn-2-ol (PubChem CID 158374571) has the molecular formula C25H29N5O2S and a molecular weight of 463.61 g/mol. Its IUPAC name is 4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-2-pyridinyl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-2-pyridinyl]-2-methylbut-3-yn-2-ol
PubChem CID158374571
Molecular FormulaC25H29N5O2S
Molecular Weight463.61 g/mol
Exact Mass463.20
IUPAC Name4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-2-pyridinyl]-2-methylbut-3-yn-2-ol
SMILESCN1CCC(c2ncc(-c3cnc(N)c(OCc4ccnc(C#CC(C)(C)O)c4)c3)s2)CC1
InChIInChI=1S/C25H29N5O2S/c1-25(2,31)8-4-20-12-17(5-9-27-20)16-32-21-13-19(14-28-23(21)26)22-15-29-24(33-22)18-6-10-30(3)11-7-18/h5,9,12-15,18,31H,6-7,10-11,16H2,1-3H3,(H2,26,28)
InChIKeyGCDFTTVMLJYJJZ-UHFFFAOYSA-N
XLogP3.69
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-2-pyridinyl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-2-pyridinyl]-2-methylbut-3-yn-2-ol (CID 158374571) is 4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-2-pyridinyl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-2-pyridinyl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-2-pyridinyl]-2-methylbut-3-yn-2-ol is CN1CCC(c2ncc(-c3cnc(N)c(OCc4ccnc(C#CC(C)(C)O)c4)c3)s2)CC1.
What is the InChIKey of 4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-2-pyridinyl]-2-methylbut-3-yn-2-ol?
The InChIKey is GCDFTTVMLJYJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2S/c1-25(2,31)8-4-20-12-17(5-9-27-20)16-32-21-13-19(14-28-23(21)26)22-15-29-24(33-22)18-6-10-30(3)11-7-18/h5,9,12-15,18,31H,6-7,10-11,16H2,1-3H3,(H2,26,28).
What are the key properties of 4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-2-pyridinyl]-2-methylbut-3-yn-2-ol?
4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-2-pyridinyl]-2-methylbut-3-yn-2-ol has a molecular weight of 463.61 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-2-pyridinyl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 158374571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).