3-(4-methylpiperazin-1-yl)-1,2-benzoxazole

C12H15N3O — CID 21029567

IUPAC3-(4-methylpiperazin-1-yl)-1,2-benzoxazole
SMILESCN1CCN(c2noc3ccccc23)CC1
InChIInChI=1S/C12H15N3O/c1-14-6-8-15(9-7-14)12-10-4-2-3-5-11(10)16-13-12/h2-5H,6-9H2,1H3
InChIKeyMSWTUFLSOBKQAL-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.58
Rot. Bonds1

About 3-(4-methylpiperazin-1-yl)-1,2-benzoxazole

3-(4-methylpiperazin-1-yl)-1,2-benzoxazole (PubChem CID 21029567) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-1,2-benzoxazole.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-1,2-benzoxazole
PubChem CID21029567
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name3-(4-methylpiperazin-1-yl)-1,2-benzoxazole
SMILESCN1CCN(c2noc3ccccc23)CC1
InChIInChI=1S/C12H15N3O/c1-14-6-8-15(9-7-14)12-10-4-2-3-5-11(10)16-13-12/h2-5H,6-9H2,1H3
InChIKeyMSWTUFLSOBKQAL-UHFFFAOYSA-N
XLogP1.58
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-1,2-benzoxazole?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-1,2-benzoxazole (CID 21029567) is 3-(4-methylpiperazin-1-yl)-1,2-benzoxazole.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-1,2-benzoxazole?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-1,2-benzoxazole is CN1CCN(c2noc3ccccc23)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-1,2-benzoxazole?
The InChIKey is MSWTUFLSOBKQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-14-6-8-15(9-7-14)12-10-4-2-3-5-11(10)16-13-12/h2-5H,6-9H2,1H3.
What are the key properties of 3-(4-methylpiperazin-1-yl)-1,2-benzoxazole?
3-(4-methylpiperazin-1-yl)-1,2-benzoxazole has a molecular weight of 217.27 g/mol, XLogP of 1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-1,2-benzoxazole is sourced from PubChem (CID 21029567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).