2-(3-fluorophenyl)-5-[(4-methylpiperazin-1-yl)methyl]-1,3-benzoxazole

C19H20FN3O — CID 91682473

IUPAC2-(3-fluorophenyl)-5-[(4-methylpiperazin-1-yl)methyl]-1,3-benzoxazole
SMILESCN1CCN(Cc2ccc3oc(-c4cccc(F)c4)nc3c2)CC1
InChIInChI=1S/C19H20FN3O/c1-22-7-9-23(10-8-22)13-14-5-6-18-17(11-14)21-19(24-18)15-3-2-4-16(20)12-15/h2-6,11-12H,7-10,13H2,1H3
InChIKeyHIMNOSWURUFGQZ-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.38
Rot. Bonds3

About 2-(3-fluorophenyl)-5-[(4-methylpiperazin-1-yl)methyl]-1,3-benzoxazole

2-(3-fluorophenyl)-5-[(4-methylpiperazin-1-yl)methyl]-1,3-benzoxazole (PubChem CID 91682473) has the molecular formula C19H20FN3O and a molecular weight of 325.39 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-5-[(4-methylpiperazin-1-yl)methyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3-fluorophenyl)-5-[(4-methylpiperazin-1-yl)methyl]-1,3-benzoxazole
PubChem CID91682473
Molecular FormulaC19H20FN3O
Molecular Weight325.39 g/mol
Exact Mass325.16
IUPAC Name2-(3-fluorophenyl)-5-[(4-methylpiperazin-1-yl)methyl]-1,3-benzoxazole
SMILESCN1CCN(Cc2ccc3oc(-c4cccc(F)c4)nc3c2)CC1
InChIInChI=1S/C19H20FN3O/c1-22-7-9-23(10-8-22)13-14-5-6-18-17(11-14)21-19(24-18)15-3-2-4-16(20)12-15/h2-6,11-12H,7-10,13H2,1H3
InChIKeyHIMNOSWURUFGQZ-UHFFFAOYSA-N
XLogP3.38
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole
CID 91682454
5-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-2-(3-fluorophenyl)-1,3-benzoxazole
CID 99968239
2-(3-fluorophenyl)-5-[(3-methylpiperidin-1-yl)methyl]-1,3-benzoxazole
CID 91682494
2-(3-fluorophenyl)-5-(2-methylpropyl)-1,3-benzoxazole
CID 82233469
[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 162432808
2-(3-iodophenyl)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole
CID 91682457
2-(3-fluorophenyl)-5-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]sulfanyl]-1,3-benzoxazole
CID 141112890
2-(3-fluorophenyl)-N-methyl-1,3-benzoxazol-5-amine
CID 91676646
2-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-benzoxazol-2-yl]ethanamine
CID 83949525
2-(3-chlorophenyl)-5-[(3-methylpiperidin-1-yl)methyl]-1,3-benzoxazole
CID 91682488
2-(3-bromophenyl)-5-[[(3R)-3-methylpiperidin-1-yl]methyl]-1,3-benzoxazole
CID 99968200
2-[(4-methylpiperazin-1-yl)methyl]-5-(piperazin-1-ylmethyl)-1,3-benzoxazole
CID 83949516

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-5-[(4-methylpiperazin-1-yl)methyl]-1,3-benzoxazole?
The IUPAC name of 2-(3-fluorophenyl)-5-[(4-methylpiperazin-1-yl)methyl]-1,3-benzoxazole (CID 91682473) is 2-(3-fluorophenyl)-5-[(4-methylpiperazin-1-yl)methyl]-1,3-benzoxazole.
What is the SMILES notation for 2-(3-fluorophenyl)-5-[(4-methylpiperazin-1-yl)methyl]-1,3-benzoxazole?
The canonical SMILES for 2-(3-fluorophenyl)-5-[(4-methylpiperazin-1-yl)methyl]-1,3-benzoxazole is CN1CCN(Cc2ccc3oc(-c4cccc(F)c4)nc3c2)CC1.
What is the InChIKey of 2-(3-fluorophenyl)-5-[(4-methylpiperazin-1-yl)methyl]-1,3-benzoxazole?
The InChIKey is HIMNOSWURUFGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O/c1-22-7-9-23(10-8-22)13-14-5-6-18-17(11-14)21-19(24-18)15-3-2-4-16(20)12-15/h2-6,11-12H,7-10,13H2,1H3.
What are the key properties of 2-(3-fluorophenyl)-5-[(4-methylpiperazin-1-yl)methyl]-1,3-benzoxazole?
2-(3-fluorophenyl)-5-[(4-methylpiperazin-1-yl)methyl]-1,3-benzoxazole has a molecular weight of 325.39 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-5-[(4-methylpiperazin-1-yl)methyl]-1,3-benzoxazole is sourced from PubChem (CID 91682473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).