2-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzoxazole

C16H16N4O — CID 36581573

IUPAC2-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzoxazole
SMILESc1ccc2oc(N3CCN(c4ccncc4)CC3)nc2c1
InChIInChI=1S/C16H16N4O/c1-2-4-15-14(3-1)18-16(21-15)20-11-9-19(10-12-20)13-5-7-17-8-6-13/h1-8H,9-12H2
InChIKeyFHKBWVWBUKNSFS-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.55
Rot. Bonds2

About 2-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzoxazole

2-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzoxazole (PubChem CID 36581573) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzoxazole
PubChem CID36581573
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name2-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzoxazole
SMILESc1ccc2oc(N3CCN(c4ccncc4)CC3)nc2c1
InChIInChI=1S/C16H16N4O/c1-2-4-15-14(3-1)18-16(21-15)20-11-9-19(10-12-20)13-5-7-17-8-6-13/h1-8H,9-12H2
InChIKeyFHKBWVWBUKNSFS-UHFFFAOYSA-N
XLogP2.55
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzoxazole?
The IUPAC name of 2-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzoxazole (CID 36581573) is 2-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzoxazole?
The canonical SMILES for 2-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzoxazole is c1ccc2oc(N3CCN(c4ccncc4)CC3)nc2c1.
What is the InChIKey of 2-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzoxazole?
The InChIKey is FHKBWVWBUKNSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c1-2-4-15-14(3-1)18-16(21-15)20-11-9-19(10-12-20)13-5-7-17-8-6-13/h1-8H,9-12H2.
What are the key properties of 2-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzoxazole?
2-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzoxazole has a molecular weight of 280.33 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzoxazole is sourced from PubChem (CID 36581573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).