3-[4-[2-(3-ethyl-2H-imidazol-1-yl)ethyl]piperazin-1-yl]-6-fluoro-1,2-benzoxazole

C18H24FN5O — CID 140981938

IUPAC3-[4-[2-(3-ethyl-2H-imidazol-1-yl)ethyl]piperazin-1-yl]-6-fluoro-1,2-benzoxazole
SMILESCCN1C=CN(CCN2CCN(c3noc4cc(F)ccc34)CC2)C1
InChIInChI=1S/C18H24FN5O/c1-2-21-5-7-23(14-21)8-6-22-9-11-24(12-10-22)18-16-4-3-15(19)13-17(16)25-20-18/h3-5,7,13H,2,6,8-12,14H2,1H3
InChIKeyXRFMYBUMZDZQER-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.16
Rot. Bonds5

About 3-[4-[2-(3-ethyl-2H-imidazol-1-yl)ethyl]piperazin-1-yl]-6-fluoro-1,2-benzoxazole

3-[4-[2-(3-ethyl-2H-imidazol-1-yl)ethyl]piperazin-1-yl]-6-fluoro-1,2-benzoxazole (PubChem CID 140981938) has the molecular formula C18H24FN5O and a molecular weight of 345.42 g/mol. Its IUPAC name is 3-[4-[2-(3-ethyl-2H-imidazol-1-yl)ethyl]piperazin-1-yl]-6-fluoro-1,2-benzoxazole.

Molecular Properties

Compound Name3-[4-[2-(3-ethyl-2H-imidazol-1-yl)ethyl]piperazin-1-yl]-6-fluoro-1,2-benzoxazole
PubChem CID140981938
Molecular FormulaC18H24FN5O
Molecular Weight345.42 g/mol
Exact Mass345.20
IUPAC Name3-[4-[2-(3-ethyl-2H-imidazol-1-yl)ethyl]piperazin-1-yl]-6-fluoro-1,2-benzoxazole
SMILESCCN1C=CN(CCN2CCN(c3noc4cc(F)ccc34)CC2)C1
InChIInChI=1S/C18H24FN5O/c1-2-21-5-7-23(14-21)8-6-22-9-11-24(12-10-22)18-16-4-3-15(19)13-17(16)25-20-18/h3-5,7,13H,2,6,8-12,14H2,1H3
InChIKeyXRFMYBUMZDZQER-UHFFFAOYSA-N
XLogP2.16
TPSA38.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[4-(benzotriazol-2-yl)butyl]piperazin-1-yl]-6-fluoro-1,2-benzoxazole;hydrochloride
CID 177306596
6-fluoro-3-piperazin-1-yl-1,2-benzoxazole
CID 19805377
6-chloro-3-[4-[2-(4-propylcyclohexyl)ethyl]piperazin-1-yl]-1,2-benzoxazole
CID 143958916
3-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-6-fluoro-1,2-benzoxazole
CID 171704882
6-(18F)fluoro-3-methyl-1,2-benzoxazole
CID 129087270
4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexan-1-amine;hydrochloride
CID 67232053
3-[4-(2,2-dimethylpropyl)piperazin-1-yl]-6-methyl-1,2-benzoxazole
CID 67518371
3-[4-(3-phenylbutyl)piperazin-1-yl]-1,2-benzoxazole
CID 70968716
7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 67178733
6-methyl-3-(4-prop-2-ynylpiperazin-1-yl)-1,2-benzoxazole
CID 54407890
5-chloro-6-[4-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 171997446
2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]methyl]isoindole-1,3-dione
CID 172611126

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(3-ethyl-2H-imidazol-1-yl)ethyl]piperazin-1-yl]-6-fluoro-1,2-benzoxazole?
The IUPAC name of 3-[4-[2-(3-ethyl-2H-imidazol-1-yl)ethyl]piperazin-1-yl]-6-fluoro-1,2-benzoxazole (CID 140981938) is 3-[4-[2-(3-ethyl-2H-imidazol-1-yl)ethyl]piperazin-1-yl]-6-fluoro-1,2-benzoxazole.
What is the SMILES notation for 3-[4-[2-(3-ethyl-2H-imidazol-1-yl)ethyl]piperazin-1-yl]-6-fluoro-1,2-benzoxazole?
The canonical SMILES for 3-[4-[2-(3-ethyl-2H-imidazol-1-yl)ethyl]piperazin-1-yl]-6-fluoro-1,2-benzoxazole is CCN1C=CN(CCN2CCN(c3noc4cc(F)ccc34)CC2)C1.
What is the InChIKey of 3-[4-[2-(3-ethyl-2H-imidazol-1-yl)ethyl]piperazin-1-yl]-6-fluoro-1,2-benzoxazole?
The InChIKey is XRFMYBUMZDZQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN5O/c1-2-21-5-7-23(14-21)8-6-22-9-11-24(12-10-22)18-16-4-3-15(19)13-17(16)25-20-18/h3-5,7,13H,2,6,8-12,14H2,1H3.
What are the key properties of 3-[4-[2-(3-ethyl-2H-imidazol-1-yl)ethyl]piperazin-1-yl]-6-fluoro-1,2-benzoxazole?
3-[4-[2-(3-ethyl-2H-imidazol-1-yl)ethyl]piperazin-1-yl]-6-fluoro-1,2-benzoxazole has a molecular weight of 345.42 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(3-ethyl-2H-imidazol-1-yl)ethyl]piperazin-1-yl]-6-fluoro-1,2-benzoxazole is sourced from PubChem (CID 140981938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).