6-fluoro-3-[[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methyl]-1,2-benzoxazole

C16H19FN6O — CID 171997354

IUPAC6-fluoro-3-[[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methyl]-1,2-benzoxazole
SMILESCn1cnnc1CN1CCN(Cc2noc3cc(F)ccc23)CC1
InChIInChI=1S/C16H19FN6O/c1-21-11-18-19-16(21)10-23-6-4-22(5-7-23)9-14-13-3-2-12(17)8-15(13)24-20-14/h2-3,8,11H,4-7,9-10H2,1H3
InChIKeyZPRODYBKDXOPJZ-UHFFFAOYSA-N
MW330.37 g/mol
LogP1.41
Rot. Bonds4

About 6-fluoro-3-[[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methyl]-1,2-benzoxazole

6-fluoro-3-[[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methyl]-1,2-benzoxazole (PubChem CID 171997354) has the molecular formula C16H19FN6O and a molecular weight of 330.37 g/mol. Its IUPAC name is 6-fluoro-3-[[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methyl]-1,2-benzoxazole.

Molecular Properties

Compound Name6-fluoro-3-[[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methyl]-1,2-benzoxazole
PubChem CID171997354
Molecular FormulaC16H19FN6O
Molecular Weight330.37 g/mol
Exact Mass330.16
IUPAC Name6-fluoro-3-[[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methyl]-1,2-benzoxazole
SMILESCn1cnnc1CN1CCN(Cc2noc3cc(F)ccc23)CC1
InChIInChI=1S/C16H19FN6O/c1-21-11-18-19-16(21)10-23-6-4-22(5-7-23)9-14-13-3-2-12(17)8-15(13)24-20-14/h2-3,8,11H,4-7,9-10H2,1H3
InChIKeyZPRODYBKDXOPJZ-UHFFFAOYSA-N
XLogP1.41
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-6-fluoro-1,2-benzoxazole
CID 171704882
6-fluoro-3-[[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methyl]-1,2-benzoxazole
CID 171997189
6-fluoro-3-[[4-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2-benzoxazole
CID 171998206
6-fluoro-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,2-benzoxazole
CID 171996239
6-fluoro-3-[[4-methoxy-4-(trifluoromethyl)piperidin-1-yl]methyl]-1,2-benzoxazole
CID 171995587
2-[4-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 171996006
3-[3-(azepan-1-yl)propyl]-6-fluoro-1,2-benzoxazole
CID 13319879
3-[[4-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methyl]-6-fluoro-1,2-benzoxazole
CID 171999160
5-cyclopropyl-3-[[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methyl]-1,2-oxazole
CID 172891311
7-fluoro-3-[[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]methyl]quinazolin-4-one
CID 146078879
6-fluoro-3-[[4-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-benzoxazole
CID 171998463
5-chloro-6-[4-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 171997446

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methyl]-1,2-benzoxazole?
The IUPAC name of 6-fluoro-3-[[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methyl]-1,2-benzoxazole (CID 171997354) is 6-fluoro-3-[[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methyl]-1,2-benzoxazole.
What is the SMILES notation for 6-fluoro-3-[[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methyl]-1,2-benzoxazole?
The canonical SMILES for 6-fluoro-3-[[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methyl]-1,2-benzoxazole is Cn1cnnc1CN1CCN(Cc2noc3cc(F)ccc23)CC1.
What is the InChIKey of 6-fluoro-3-[[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methyl]-1,2-benzoxazole?
The InChIKey is ZPRODYBKDXOPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN6O/c1-21-11-18-19-16(21)10-23-6-4-22(5-7-23)9-14-13-3-2-12(17)8-15(13)24-20-14/h2-3,8,11H,4-7,9-10H2,1H3.
What are the key properties of 6-fluoro-3-[[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methyl]-1,2-benzoxazole?
6-fluoro-3-[[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methyl]-1,2-benzoxazole has a molecular weight of 330.37 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methyl]-1,2-benzoxazole is sourced from PubChem (CID 171997354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).