3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(1,3-thiazol-2-yl)-1,2-benzoxazole

C24H25N3OS — CID 10201197

IUPAC3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(1,3-thiazol-2-yl)-1,2-benzoxazole
SMILESc1ccc(CN2CCC(CCc3noc4cc(-c5nccs5)ccc34)CC2)cc1
InChIInChI=1S/C24H25N3OS/c1-2-4-19(5-3-1)17-27-13-10-18(11-14-27)6-9-22-21-8-7-20(16-23(21)28-26-22)24-25-12-15-29-24/h1-5,7-8,12,15-16,18H,6,9-11,13-14,17H2
InChIKeyKJYPOMPMJSEXLK-UHFFFAOYSA-N
MW403.55 g/mol
LogP5.80
Rot. Bonds6

About 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(1,3-thiazol-2-yl)-1,2-benzoxazole

3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(1,3-thiazol-2-yl)-1,2-benzoxazole (PubChem CID 10201197) has the molecular formula C24H25N3OS and a molecular weight of 403.55 g/mol. Its IUPAC name is 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(1,3-thiazol-2-yl)-1,2-benzoxazole.

Molecular Properties

Compound Name3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(1,3-thiazol-2-yl)-1,2-benzoxazole
PubChem CID10201197
Molecular FormulaC24H25N3OS
Molecular Weight403.55 g/mol
Exact Mass403.17
IUPAC Name3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(1,3-thiazol-2-yl)-1,2-benzoxazole
SMILESc1ccc(CN2CCC(CCc3noc4cc(-c5nccs5)ccc34)CC2)cc1
InChIInChI=1S/C24H25N3OS/c1-2-4-19(5-3-1)17-27-13-10-18(11-14-27)6-9-22-21-8-7-20(16-23(21)28-26-22)24-25-12-15-29-24/h1-5,7-8,12,15-16,18H,6,9-11,13-14,17H2
InChIKeyKJYPOMPMJSEXLK-UHFFFAOYSA-N
XLogP5.80
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.55
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(1,3-thiazol-2-yl)-1,2-benzoxazole?
The IUPAC name of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(1,3-thiazol-2-yl)-1,2-benzoxazole (CID 10201197) is 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(1,3-thiazol-2-yl)-1,2-benzoxazole.
What is the SMILES notation for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(1,3-thiazol-2-yl)-1,2-benzoxazole?
The canonical SMILES for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(1,3-thiazol-2-yl)-1,2-benzoxazole is c1ccc(CN2CCC(CCc3noc4cc(-c5nccs5)ccc34)CC2)cc1.
What is the InChIKey of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(1,3-thiazol-2-yl)-1,2-benzoxazole?
The InChIKey is KJYPOMPMJSEXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3OS/c1-2-4-19(5-3-1)17-27-13-10-18(11-14-27)6-9-22-21-8-7-20(16-23(21)28-26-22)24-25-12-15-29-24/h1-5,7-8,12,15-16,18H,6,9-11,13-14,17H2.
What are the key properties of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(1,3-thiazol-2-yl)-1,2-benzoxazole?
3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(1,3-thiazol-2-yl)-1,2-benzoxazole has a molecular weight of 403.55 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(1,3-thiazol-2-yl)-1,2-benzoxazole is sourced from PubChem (CID 10201197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).