2-[4-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]piperidin-1-yl]-1,3-benzoxazole

C25H25N7O2 — CID 59472466

IUPAC2-[4-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]piperidin-1-yl]-1,3-benzoxazole
SMILESCOc1cc(-c2cn(C3CCN(c4nc5ccccc5o4)CC3)nn2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H25N7O2/c1-17-14-31(16-26-17)22-8-7-18(13-24(22)33-2)21-15-32(29-28-21)19-9-11-30(12-10-19)25-27-20-5-3-4-6-23(20)34-25/h3-8,13-16,19H,9-12H2,1-2H3
InChIKeyBHUXKHARQRWQFQ-UHFFFAOYSA-N
MW455.52 g/mol
LogP4.43
Rot. Bonds5

About 2-[4-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]piperidin-1-yl]-1,3-benzoxazole

2-[4-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]piperidin-1-yl]-1,3-benzoxazole (PubChem CID 59472466) has the molecular formula C25H25N7O2 and a molecular weight of 455.52 g/mol. Its IUPAC name is 2-[4-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]piperidin-1-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]piperidin-1-yl]-1,3-benzoxazole
PubChem CID59472466
Molecular FormulaC25H25N7O2
Molecular Weight455.52 g/mol
Exact Mass455.21
IUPAC Name2-[4-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]piperidin-1-yl]-1,3-benzoxazole
SMILESCOc1cc(-c2cn(C3CCN(c4nc5ccccc5o4)CC3)nn2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H25N7O2/c1-17-14-31(16-26-17)22-8-7-18(13-24(22)33-2)21-15-32(29-28-21)19-9-11-30(12-10-19)25-27-20-5-3-4-6-23(20)34-25/h3-8,13-16,19H,9-12H2,1-2H3
InChIKeyBHUXKHARQRWQFQ-UHFFFAOYSA-N
XLogP4.43
TPSA87.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]piperidin-1-yl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]piperidin-1-yl]-1,3-benzoxazole (CID 59472466) is 2-[4-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]piperidin-1-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]piperidin-1-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]piperidin-1-yl]-1,3-benzoxazole is COc1cc(-c2cn(C3CCN(c4nc5ccccc5o4)CC3)nn2)ccc1-n1cnc(C)c1.
What is the InChIKey of 2-[4-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]piperidin-1-yl]-1,3-benzoxazole?
The InChIKey is BHUXKHARQRWQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O2/c1-17-14-31(16-26-17)22-8-7-18(13-24(22)33-2)21-15-32(29-28-21)19-9-11-30(12-10-19)25-27-20-5-3-4-6-23(20)34-25/h3-8,13-16,19H,9-12H2,1-2H3.
What are the key properties of 2-[4-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]piperidin-1-yl]-1,3-benzoxazole?
2-[4-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]piperidin-1-yl]-1,3-benzoxazole has a molecular weight of 455.52 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]piperidin-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 59472466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).