6-methyl-3-(4-prop-2-ynylpiperazin-1-yl)-1,2-benzoxazole

C15H17N3O — CID 54407890

IUPAC6-methyl-3-(4-prop-2-ynylpiperazin-1-yl)-1,2-benzoxazole
SMILESC#CCN1CCN(c2noc3cc(C)ccc23)CC1
InChIInChI=1S/C15H17N3O/c1-3-6-17-7-9-18(10-8-17)15-13-5-4-12(2)11-14(13)19-16-15/h1,4-5,11H,6-10H2,2H3
InChIKeyVSARTJVEOBTRHI-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.89
Rot. Bonds2

About 6-methyl-3-(4-prop-2-ynylpiperazin-1-yl)-1,2-benzoxazole

6-methyl-3-(4-prop-2-ynylpiperazin-1-yl)-1,2-benzoxazole (PubChem CID 54407890) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is 6-methyl-3-(4-prop-2-ynylpiperazin-1-yl)-1,2-benzoxazole.

Molecular Properties

Compound Name6-methyl-3-(4-prop-2-ynylpiperazin-1-yl)-1,2-benzoxazole
PubChem CID54407890
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name6-methyl-3-(4-prop-2-ynylpiperazin-1-yl)-1,2-benzoxazole
SMILESC#CCN1CCN(c2noc3cc(C)ccc23)CC1
InChIInChI=1S/C15H17N3O/c1-3-6-17-7-9-18(10-8-17)15-13-5-4-12(2)11-14(13)19-16-15/h1,4-5,11H,6-10H2,2H3
InChIKeyVSARTJVEOBTRHI-UHFFFAOYSA-N
XLogP1.89
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-(4-prop-2-ynylpiperazin-1-yl)-1,2-benzoxazole?
The IUPAC name of 6-methyl-3-(4-prop-2-ynylpiperazin-1-yl)-1,2-benzoxazole (CID 54407890) is 6-methyl-3-(4-prop-2-ynylpiperazin-1-yl)-1,2-benzoxazole.
What is the SMILES notation for 6-methyl-3-(4-prop-2-ynylpiperazin-1-yl)-1,2-benzoxazole?
The canonical SMILES for 6-methyl-3-(4-prop-2-ynylpiperazin-1-yl)-1,2-benzoxazole is C#CCN1CCN(c2noc3cc(C)ccc23)CC1.
What is the InChIKey of 6-methyl-3-(4-prop-2-ynylpiperazin-1-yl)-1,2-benzoxazole?
The InChIKey is VSARTJVEOBTRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O/c1-3-6-17-7-9-18(10-8-17)15-13-5-4-12(2)11-14(13)19-16-15/h1,4-5,11H,6-10H2,2H3.
What are the key properties of 6-methyl-3-(4-prop-2-ynylpiperazin-1-yl)-1,2-benzoxazole?
6-methyl-3-(4-prop-2-ynylpiperazin-1-yl)-1,2-benzoxazole has a molecular weight of 255.32 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(4-prop-2-ynylpiperazin-1-yl)-1,2-benzoxazole is sourced from PubChem (CID 54407890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).