2-[4-[(5-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-5-methyl-1,3-benzoxazole

C18H19FN4O — CID 122143987

IUPAC2-[4-[(5-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-5-methyl-1,3-benzoxazole
SMILESCc1ccc2oc(N3CCN(Cc4ccc(F)cn4)CC3)nc2c1
InChIInChI=1S/C18H19FN4O/c1-13-2-5-17-16(10-13)21-18(24-17)23-8-6-22(7-9-23)12-15-4-3-14(19)11-20-15/h2-5,10-11H,6-9,12H2,1H3
InChIKeyVMIBYZRNDCBEJP-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.99
Rot. Bonds3

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

2-[4-[(5-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-5-methyl-1,3-benzoxazole (PubChem CID 122143987) has the molecular formula C18H19FN4O and a molecular weight of 326.38 g/mol. Its IUPAC name is 2-[4-[(5-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-5-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[(5-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-5-methyl-1,3-benzoxazole
PubChem CID122143987
Molecular FormulaC18H19FN4O
Molecular Weight326.38 g/mol
Exact Mass326.15
IUPAC Name2-[4-[(5-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-5-methyl-1,3-benzoxazole
SMILESCc1ccc2oc(N3CCN(Cc4ccc(F)cn4)CC3)nc2c1
InChIInChI=1S/C18H19FN4O/c1-13-2-5-17-16(10-13)21-18(24-17)23-8-6-22(7-9-23)12-15-4-3-14(19)11-20-15/h2-5,10-11H,6-9,12H2,1H3
InChIKeyVMIBYZRNDCBEJP-UHFFFAOYSA-N
XLogP2.99
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-5-methyl-1,3-benzoxazole?
The IUPAC name of 2-[4-[(5-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-5-methyl-1,3-benzoxazole (CID 122143987) is 2-[4-[(5-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-5-methyl-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[(5-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-5-methyl-1,3-benzoxazole?
The canonical SMILES for 2-[4-[(5-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-5-methyl-1,3-benzoxazole is Cc1ccc2oc(N3CCN(Cc4ccc(F)cn4)CC3)nc2c1.
What is the InChIKey of 2-[4-[(5-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-5-methyl-1,3-benzoxazole?
The InChIKey is VMIBYZRNDCBEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O/c1-13-2-5-17-16(10-13)21-18(24-17)23-8-6-22(7-9-23)12-15-4-3-14(19)11-20-15/h2-5,10-11H,6-9,12H2,1H3.
What are the key properties of 2-[4-[(5-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-5-methyl-1,3-benzoxazole?
2-[4-[(5-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-5-methyl-1,3-benzoxazole has a molecular weight of 326.38 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-5-methyl-1,3-benzoxazole is sourced from PubChem (CID 122143987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).