5-chloro-4,6-dimethyl-3-(2-piperazin-1-ylethyl)-1,2-benzoxazole

C15H20ClN3O — CID 39097785

IUPAC5-chloro-4,6-dimethyl-3-(2-piperazin-1-ylethyl)-1,2-benzoxazole
SMILESCc1cc2onc(CCN3CCNCC3)c2c(C)c1Cl
InChIInChI=1S/C15H20ClN3O/c1-10-9-13-14(11(2)15(10)16)12(18-20-13)3-6-19-7-4-17-5-8-19/h9,17H,3-8H2,1-2H3
InChIKeyVSDLQWKJQNVUPH-UHFFFAOYSA-N
MW293.80 g/mol
LogP2.55
Rot. Bonds3

About 5-chloro-4,6-dimethyl-3-(2-piperazin-1-ylethyl)-1,2-benzoxazole

5-chloro-4,6-dimethyl-3-(2-piperazin-1-ylethyl)-1,2-benzoxazole (PubChem CID 39097785) has the molecular formula C15H20ClN3O and a molecular weight of 293.80 g/mol. Its IUPAC name is 5-chloro-4,6-dimethyl-3-(2-piperazin-1-ylethyl)-1,2-benzoxazole.

Molecular Properties

Compound Name5-chloro-4,6-dimethyl-3-(2-piperazin-1-ylethyl)-1,2-benzoxazole
PubChem CID39097785
Molecular FormulaC15H20ClN3O
Molecular Weight293.80 g/mol
Exact Mass293.13
IUPAC Name5-chloro-4,6-dimethyl-3-(2-piperazin-1-ylethyl)-1,2-benzoxazole
SMILESCc1cc2onc(CCN3CCNCC3)c2c(C)c1Cl
InChIInChI=1S/C15H20ClN3O/c1-10-9-13-14(11(2)15(10)16)12(18-20-13)3-6-19-7-4-17-5-8-19/h9,17H,3-8H2,1-2H3
InChIKeyVSDLQWKJQNVUPH-UHFFFAOYSA-N
XLogP2.55
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.80
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-3-(2-piperazin-1-ylethyl)-1,2-benzoxazole
CID 39097774
4-chloro-3,5-dimethyl-2-(2-piperazin-1-ylethyl)phenol
CID 82265416
1-(2-piperazin-1-ylethyl)benzo[e][1,2]benzoxazole
CID 39097852
1-[2-(3-chloro-6-ethoxy-2,4-dimethylphenyl)ethyl]piperazine
CID 82265314
3,4-dimethyl-5-(2-piperazin-1-ylethyl)-1,2-oxazole
CID 84780855
1-[2-(7,8-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)ethyl]piperazine
CID 117442959
3-methyl-5-(3-piperazin-1-ylpropyl)-1,2-oxazole
CID 141146127
1-[2-(2,4,6-trimethylphenyl)ethyl]piperazine
CID 15391878
1-[2-(2,3,5-trimethylphenyl)ethyl]piperazine
CID 117337037
1-[2-(4-chloro-2-methoxy-5-methylphenyl)ethyl]piperazine
CID 82551173
4,6-dimethyl-2-(2-piperazin-1-ylethyl)pyrimidine
CID 82472710
2-chloro-3,5-dimethyl-6-(piperazin-1-ylmethyl)phenol
CID 117390249

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4,6-dimethyl-3-(2-piperazin-1-ylethyl)-1,2-benzoxazole?
The IUPAC name of 5-chloro-4,6-dimethyl-3-(2-piperazin-1-ylethyl)-1,2-benzoxazole (CID 39097785) is 5-chloro-4,6-dimethyl-3-(2-piperazin-1-ylethyl)-1,2-benzoxazole.
What is the SMILES notation for 5-chloro-4,6-dimethyl-3-(2-piperazin-1-ylethyl)-1,2-benzoxazole?
The canonical SMILES for 5-chloro-4,6-dimethyl-3-(2-piperazin-1-ylethyl)-1,2-benzoxazole is Cc1cc2onc(CCN3CCNCC3)c2c(C)c1Cl.
What is the InChIKey of 5-chloro-4,6-dimethyl-3-(2-piperazin-1-ylethyl)-1,2-benzoxazole?
The InChIKey is VSDLQWKJQNVUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O/c1-10-9-13-14(11(2)15(10)16)12(18-20-13)3-6-19-7-4-17-5-8-19/h9,17H,3-8H2,1-2H3.
What are the key properties of 5-chloro-4,6-dimethyl-3-(2-piperazin-1-ylethyl)-1,2-benzoxazole?
5-chloro-4,6-dimethyl-3-(2-piperazin-1-ylethyl)-1,2-benzoxazole has a molecular weight of 293.80 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4,6-dimethyl-3-(2-piperazin-1-ylethyl)-1,2-benzoxazole is sourced from PubChem (CID 39097785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).