4-(1-benzofuran-2-yl)-2-[1-(7H-purin-8-ylmethyl)piperidin-4-yl]-1,3-thiazole

C22H20N6OS — CID 166635269

IUPAC4-(1-benzofuran-2-yl)-2-[1-(7H-purin-8-ylmethyl)piperidin-4-yl]-1,3-thiazole
SMILESc1ccc2oc(-c3csc(C4CCN(Cc5nc6ncncc6[nH]5)CC4)n3)cc2c1
InChIInChI=1S/C22H20N6OS/c1-2-4-18-15(3-1)9-19(29-18)17-12-30-22(26-17)14-5-7-28(8-6-14)11-20-25-16-10-23-13-24-21(16)27-20/h1-4,9-10,12-14H,5-8,11H2,(H,23,24,25,27)
InChIKeyHLWQNVLIXHAIGV-UHFFFAOYSA-N
MW416.51 g/mol
LogP4.60
Rot. Bonds4

About 4-(1-benzofuran-2-yl)-2-[1-(7H-purin-8-ylmethyl)piperidin-4-yl]-1,3-thiazole

4-(1-benzofuran-2-yl)-2-[1-(7H-purin-8-ylmethyl)piperidin-4-yl]-1,3-thiazole (PubChem CID 166635269) has the molecular formula C22H20N6OS and a molecular weight of 416.51 g/mol. Its IUPAC name is 4-(1-benzofuran-2-yl)-2-[1-(7H-purin-8-ylmethyl)piperidin-4-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-(1-benzofuran-2-yl)-2-[1-(7H-purin-8-ylmethyl)piperidin-4-yl]-1,3-thiazole
PubChem CID166635269
Molecular FormulaC22H20N6OS
Molecular Weight416.51 g/mol
Exact Mass416.14
IUPAC Name4-(1-benzofuran-2-yl)-2-[1-(7H-purin-8-ylmethyl)piperidin-4-yl]-1,3-thiazole
SMILESc1ccc2oc(-c3csc(C4CCN(Cc5nc6ncncc6[nH]5)CC4)n3)cc2c1
InChIInChI=1S/C22H20N6OS/c1-2-4-18-15(3-1)9-19(29-18)17-12-30-22(26-17)14-5-7-28(8-6-14)11-20-25-16-10-23-13-24-21(16)27-20/h1-4,9-10,12-14H,5-8,11H2,(H,23,24,25,27)
InChIKeyHLWQNVLIXHAIGV-UHFFFAOYSA-N
XLogP4.60
TPSA83.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-2-yl)-2-[1-(7H-purin-8-ylmethyl)piperidin-4-yl]-1,3-thiazole?
The IUPAC name of 4-(1-benzofuran-2-yl)-2-[1-(7H-purin-8-ylmethyl)piperidin-4-yl]-1,3-thiazole (CID 166635269) is 4-(1-benzofuran-2-yl)-2-[1-(7H-purin-8-ylmethyl)piperidin-4-yl]-1,3-thiazole.
What is the SMILES notation for 4-(1-benzofuran-2-yl)-2-[1-(7H-purin-8-ylmethyl)piperidin-4-yl]-1,3-thiazole?
The canonical SMILES for 4-(1-benzofuran-2-yl)-2-[1-(7H-purin-8-ylmethyl)piperidin-4-yl]-1,3-thiazole is c1ccc2oc(-c3csc(C4CCN(Cc5nc6ncncc6[nH]5)CC4)n3)cc2c1.
What is the InChIKey of 4-(1-benzofuran-2-yl)-2-[1-(7H-purin-8-ylmethyl)piperidin-4-yl]-1,3-thiazole?
The InChIKey is HLWQNVLIXHAIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6OS/c1-2-4-18-15(3-1)9-19(29-18)17-12-30-22(26-17)14-5-7-28(8-6-14)11-20-25-16-10-23-13-24-21(16)27-20/h1-4,9-10,12-14H,5-8,11H2,(H,23,24,25,27).
What are the key properties of 4-(1-benzofuran-2-yl)-2-[1-(7H-purin-8-ylmethyl)piperidin-4-yl]-1,3-thiazole?
4-(1-benzofuran-2-yl)-2-[1-(7H-purin-8-ylmethyl)piperidin-4-yl]-1,3-thiazole has a molecular weight of 416.51 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-2-yl)-2-[1-(7H-purin-8-ylmethyl)piperidin-4-yl]-1,3-thiazole is sourced from PubChem (CID 166635269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).