3-(4-methylphenyl)-5-[(3-methylpiperazin-1-yl)methyl]-1,2-oxazole

C16H21N3O — CID 65449393

IUPAC3-(4-methylphenyl)-5-[(3-methylpiperazin-1-yl)methyl]-1,2-oxazole
SMILESCc1ccc(-c2cc(CN3CCNC(C)C3)on2)cc1
InChIInChI=1S/C16H21N3O/c1-12-3-5-14(6-4-12)16-9-15(20-18-16)11-19-8-7-17-13(2)10-19/h3-6,9,13,17H,7-8,10-11H2,1-2H3
InChIKeyREWGHKAUCBLQDS-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.44
Rot. Bonds3

About 3-(4-methylphenyl)-5-[(3-methylpiperazin-1-yl)methyl]-1,2-oxazole

3-(4-methylphenyl)-5-[(3-methylpiperazin-1-yl)methyl]-1,2-oxazole (PubChem CID 65449393) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-[(3-methylpiperazin-1-yl)methyl]-1,2-oxazole.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-[(3-methylpiperazin-1-yl)methyl]-1,2-oxazole
PubChem CID65449393
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name3-(4-methylphenyl)-5-[(3-methylpiperazin-1-yl)methyl]-1,2-oxazole
SMILESCc1ccc(-c2cc(CN3CCNC(C)C3)on2)cc1
InChIInChI=1S/C16H21N3O/c1-12-3-5-14(6-4-12)16-9-15(20-18-16)11-19-8-7-17-13(2)10-19/h3-6,9,13,17H,7-8,10-11H2,1-2H3
InChIKeyREWGHKAUCBLQDS-UHFFFAOYSA-N
XLogP2.44
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methylphenyl)-5-(piperazin-1-ylmethyl)-1,2-oxazole
CID 43348712
N-methyl-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]pyrrolidin-3-amine
CID 81493074
5-(azocan-1-ylmethyl)-3-(4-methylphenyl)-1,2-oxazole
CID 55648727
[1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]pyrrolidin-3-yl]methanol
CID 62372265
3-(4-chlorophenyl)-5-(piperazin-1-ylmethyl)-1,2-oxazole
CID 94700421
3-(4-methylphenyl)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2-oxazole
CID 36921264
3-[[(3S)-3-methylpiperazin-1-yl]methyl]-5-phenyl-1,2-oxazole
CID 104977337
4-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine
CID 56802768
(3R)-3-methyl-1-[(5-methylthiophen-2-yl)methyl]piperazine
CID 103885885
(3S)-1-[(5-bromofuran-2-yl)methyl]-3-methylpiperazine
CID 104976695
1-[(2-fluoro-5-methylphenyl)methyl]-3-methylpiperazine
CID 83811097
3-(4-fluoro-3-methylphenyl)-5-[(3-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 136549348

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-[(3-methylpiperazin-1-yl)methyl]-1,2-oxazole?
The IUPAC name of 3-(4-methylphenyl)-5-[(3-methylpiperazin-1-yl)methyl]-1,2-oxazole (CID 65449393) is 3-(4-methylphenyl)-5-[(3-methylpiperazin-1-yl)methyl]-1,2-oxazole.
What is the SMILES notation for 3-(4-methylphenyl)-5-[(3-methylpiperazin-1-yl)methyl]-1,2-oxazole?
The canonical SMILES for 3-(4-methylphenyl)-5-[(3-methylpiperazin-1-yl)methyl]-1,2-oxazole is Cc1ccc(-c2cc(CN3CCNC(C)C3)on2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5-[(3-methylpiperazin-1-yl)methyl]-1,2-oxazole?
The InChIKey is REWGHKAUCBLQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-12-3-5-14(6-4-12)16-9-15(20-18-16)11-19-8-7-17-13(2)10-19/h3-6,9,13,17H,7-8,10-11H2,1-2H3.
What are the key properties of 3-(4-methylphenyl)-5-[(3-methylpiperazin-1-yl)methyl]-1,2-oxazole?
3-(4-methylphenyl)-5-[(3-methylpiperazin-1-yl)methyl]-1,2-oxazole has a molecular weight of 271.36 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-[(3-methylpiperazin-1-yl)methyl]-1,2-oxazole is sourced from PubChem (CID 65449393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).