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

C18H19FN4O — CID 163350522

IUPAC2-[4-[(3-fluoro-4-pyridinyl)methyl]-3-methylpiperazin-1-yl]-1,3-benzoxazole
SMILESCC1CN(c2nc3ccccc3o2)CCN1Cc1ccncc1F
InChIInChI=1S/C18H19FN4O/c1-13-11-23(18-21-16-4-2-3-5-17(16)24-18)9-8-22(13)12-14-6-7-20-10-15(14)19/h2-7,10,13H,8-9,11-12H2,1H3
InChIKeyZVURUOBFWRUUEK-UHFFFAOYSA-N
MW326.37 g/mol
LogP3.07
Rot. Bonds3

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

2-[4-[(3-fluoro-4-pyridinyl)methyl]-3-methylpiperazin-1-yl]-1,3-benzoxazole (PubChem CID 163350522) has the molecular formula C18H19FN4O and a molecular weight of 326.37 g/mol. Its IUPAC name is 2-[4-[(3-fluoro-4-pyridinyl)methyl]-3-methylpiperazin-1-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[(3-fluoro-4-pyridinyl)methyl]-3-methylpiperazin-1-yl]-1,3-benzoxazole
PubChem CID163350522
Molecular FormulaC18H19FN4O
Molecular Weight326.37 g/mol
Exact Mass326.15
IUPAC Name2-[4-[(3-fluoro-4-pyridinyl)methyl]-3-methylpiperazin-1-yl]-1,3-benzoxazole
SMILESCC1CN(c2nc3ccccc3o2)CCN1Cc1ccncc1F
InChIInChI=1S/C18H19FN4O/c1-13-11-23(18-21-16-4-2-3-5-17(16)24-18)9-8-22(13)12-14-6-7-20-10-15(14)19/h2-7,10,13H,8-9,11-12H2,1H3
InChIKeyZVURUOBFWRUUEK-UHFFFAOYSA-N
XLogP3.07
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[4-[(3-fluoro-4-pyridinyl)methyl]-3-methylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 163351966
5-[[4-[(3-fluoro-4-pyridinyl)methyl]-3-methylpiperazin-1-yl]methyl]-2,4-dimethyl-1,3-thiazole
CID 163350140
2-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-1,3-benzoxazole
CID 126770624
2-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzoxazole
CID 36581573
2-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]-1,3-benzoxazole
CID 67987635
2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzoxazole
CID 14792326
(1S,4S)-2-[(3-fluoro-4-pyridinyl)methyl]-2-azabicyclo[2.2.1]heptane
CID 129349340
1-(1,3-benzoxazol-2-yl)pyrrolidine-3,4-diol
CID 106673452
[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]methanol
CID 62371883
2-(4-propylpiperazin-1-yl)-1,3-benzoxazole
CID 11395660
(2S,3R)-1-[(3-fluoro-4-pyridinyl)methyl]-2-methylpiperidin-3-ol
CID 129349343
2-[4-(thian-4-yl)piperazin-1-yl]-1,3-benzoxazole
CID 91840493

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-fluoro-4-pyridinyl)methyl]-3-methylpiperazin-1-yl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[(3-fluoro-4-pyridinyl)methyl]-3-methylpiperazin-1-yl]-1,3-benzoxazole (CID 163350522) is 2-[4-[(3-fluoro-4-pyridinyl)methyl]-3-methylpiperazin-1-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[(3-fluoro-4-pyridinyl)methyl]-3-methylpiperazin-1-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[(3-fluoro-4-pyridinyl)methyl]-3-methylpiperazin-1-yl]-1,3-benzoxazole is CC1CN(c2nc3ccccc3o2)CCN1Cc1ccncc1F.
What is the InChIKey of 2-[4-[(3-fluoro-4-pyridinyl)methyl]-3-methylpiperazin-1-yl]-1,3-benzoxazole?
The InChIKey is ZVURUOBFWRUUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O/c1-13-11-23(18-21-16-4-2-3-5-17(16)24-18)9-8-22(13)12-14-6-7-20-10-15(14)19/h2-7,10,13H,8-9,11-12H2,1H3.
What are the key properties of 2-[4-[(3-fluoro-4-pyridinyl)methyl]-3-methylpiperazin-1-yl]-1,3-benzoxazole?
2-[4-[(3-fluoro-4-pyridinyl)methyl]-3-methylpiperazin-1-yl]-1,3-benzoxazole has a molecular weight of 326.37 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-fluoro-4-pyridinyl)methyl]-3-methylpiperazin-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 163350522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).