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

C26H31N5O2S — CID 157136216

IUPAC4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-5-methyl-2-pyridinyl]-2-methylbut-3-yn-2-ol
SMILESCc1cnc(C#CC(C)(C)O)cc1COc1cc(-c2cnc(C3CCN(C)CC3)s2)cnc1N
InChIInChI=1S/C26H31N5O2S/c1-17-13-28-21(5-8-26(2,3)32)11-20(17)16-33-22-12-19(14-29-24(22)27)23-15-30-25(34-23)18-6-9-31(4)10-7-18/h11-15,18,32H,6-7,9-10,16H2,1-4H3,(H2,27,29)
InChIKeyOYEAUMJJZZNJGJ-UHFFFAOYSA-N
MW477.63 g/mol
LogP4.00
Rot. Bonds5

About 4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-5-methyl-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]-5-methyl-2-pyridinyl]-2-methylbut-3-yn-2-ol (PubChem CID 157136216) has the molecular formula C26H31N5O2S and a molecular weight of 477.63 g/mol. Its IUPAC name is 4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-5-methyl-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]-5-methyl-2-pyridinyl]-2-methylbut-3-yn-2-ol
PubChem CID157136216
Molecular FormulaC26H31N5O2S
Molecular Weight477.63 g/mol
Exact Mass477.22
IUPAC Name4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-5-methyl-2-pyridinyl]-2-methylbut-3-yn-2-ol
SMILESCc1cnc(C#CC(C)(C)O)cc1COc1cc(-c2cnc(C3CCN(C)CC3)s2)cnc1N
InChIInChI=1S/C26H31N5O2S/c1-17-13-28-21(5-8-26(2,3)32)11-20(17)16-33-22-12-19(14-29-24(22)27)23-15-30-25(34-23)18-6-9-31(4)10-7-18/h11-15,18,32H,6-7,9-10,16H2,1-4H3,(H2,27,29)
InChIKeyOYEAUMJJZZNJGJ-UHFFFAOYSA-N
XLogP4.00
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 54.00
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'}

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

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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]-5-methyl-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]-5-methyl-2-pyridinyl]-2-methylbut-3-yn-2-ol (CID 157136216) is 4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-5-methyl-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]-5-methyl-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]-5-methyl-2-pyridinyl]-2-methylbut-3-yn-2-ol is Cc1cnc(C#CC(C)(C)O)cc1COc1cc(-c2cnc(C3CCN(C)CC3)s2)cnc1N.
What is the InChIKey of 4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-5-methyl-2-pyridinyl]-2-methylbut-3-yn-2-ol?
The InChIKey is OYEAUMJJZZNJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2S/c1-17-13-28-21(5-8-26(2,3)32)11-20(17)16-33-22-12-19(14-29-24(22)27)23-15-30-25(34-23)18-6-9-31(4)10-7-18/h11-15,18,32H,6-7,9-10,16H2,1-4H3,(H2,27,29).
What are the key properties of 4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-5-methyl-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]-5-methyl-2-pyridinyl]-2-methylbut-3-yn-2-ol has a molecular weight of 477.63 g/mol, XLogP of 4.00, 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]-5-methyl-2-pyridinyl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 157136216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).