2-[4-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]phenyl]-1,3-benzoxazole

C23H23N3O2 — CID 71625013

IUPAC2-[4-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]phenyl]-1,3-benzoxazole
SMILESCc1ccc(CN2CCN(c3ccc(-c4nc5ccccc5o4)cc3)CC2)o1
InChIInChI=1S/C23H23N3O2/c1-17-6-11-20(27-17)16-25-12-14-26(15-13-25)19-9-7-18(8-10-19)23-24-21-4-2-3-5-22(21)28-23/h2-11H,12-16H2,1H3
InChIKeyXXBBBKLXCPUIKO-UHFFFAOYSA-N
MW373.46 g/mol
LogP4.72
Rot. Bonds4

About 2-[4-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]phenyl]-1,3-benzoxazole

2-[4-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]phenyl]-1,3-benzoxazole (PubChem CID 71625013) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 2-[4-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]phenyl]-1,3-benzoxazole
PubChem CID71625013
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Name2-[4-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]phenyl]-1,3-benzoxazole
SMILESCc1ccc(CN2CCN(c3ccc(-c4nc5ccccc5o4)cc3)CC2)o1
InChIInChI=1S/C23H23N3O2/c1-17-6-11-20(27-17)16-25-12-14-26(15-13-25)19-9-7-18(8-10-19)23-24-21-4-2-3-5-22(21)28-23/h2-11H,12-16H2,1H3
InChIKeyXXBBBKLXCPUIKO-UHFFFAOYSA-N
XLogP4.72
TPSA45.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]phenyl]-1,3-benzoxazole (CID 71625013) is 2-[4-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]phenyl]-1,3-benzoxazole is Cc1ccc(CN2CCN(c3ccc(-c4nc5ccccc5o4)cc3)CC2)o1.
What is the InChIKey of 2-[4-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]phenyl]-1,3-benzoxazole?
The InChIKey is XXBBBKLXCPUIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2/c1-17-6-11-20(27-17)16-25-12-14-26(15-13-25)19-9-7-18(8-10-19)23-24-21-4-2-3-5-22(21)28-23/h2-11H,12-16H2,1H3.
What are the key properties of 2-[4-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]phenyl]-1,3-benzoxazole?
2-[4-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]phenyl]-1,3-benzoxazole has a molecular weight of 373.46 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 71625013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).