2-(benzotriazol-1-yl)-1-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]piperazin-1-yl]ethanone

C23H24N6O3 — CID 118728956

IUPAC2-(benzotriazol-1-yl)-1-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]piperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nnc4ccccc43)CC2)ccc1-c1cnc(C)o1
InChIInChI=1S/C23H24N6O3/c1-16-24-14-22(32-16)18-8-7-17(13-21(18)31-2)27-9-11-28(12-10-27)23(30)15-29-20-6-4-3-5-19(20)25-26-29/h3-8,13-14H,9-12,15H2,1-2H3
InChIKeyNOQILHBGHLEWLC-UHFFFAOYSA-N
MW432.48 g/mol
LogP2.75
Rot. Bonds5

About 2-(benzotriazol-1-yl)-1-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]piperazin-1-yl]ethanone

2-(benzotriazol-1-yl)-1-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]piperazin-1-yl]ethanone (PubChem CID 118728956) has the molecular formula C23H24N6O3 and a molecular weight of 432.48 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-1-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-1-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]piperazin-1-yl]ethanone
PubChem CID118728956
Molecular FormulaC23H24N6O3
Molecular Weight432.48 g/mol
Exact Mass432.19
IUPAC Name2-(benzotriazol-1-yl)-1-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]piperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nnc4ccccc43)CC2)ccc1-c1cnc(C)o1
InChIInChI=1S/C23H24N6O3/c1-16-24-14-22(32-16)18-8-7-17(13-21(18)31-2)27-9-11-28(12-10-27)23(30)15-29-20-6-4-3-5-19(20)25-26-29/h3-8,13-14H,9-12,15H2,1-2H3
InChIKeyNOQILHBGHLEWLC-UHFFFAOYSA-N
XLogP2.75
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-1-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(benzotriazol-1-yl)-1-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]piperazin-1-yl]ethanone (CID 118728956) is 2-(benzotriazol-1-yl)-1-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(benzotriazol-1-yl)-1-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(benzotriazol-1-yl)-1-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]piperazin-1-yl]ethanone is COc1cc(N2CCN(C(=O)Cn3nnc4ccccc43)CC2)ccc1-c1cnc(C)o1.
What is the InChIKey of 2-(benzotriazol-1-yl)-1-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]piperazin-1-yl]ethanone?
The InChIKey is NOQILHBGHLEWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3/c1-16-24-14-22(32-16)18-8-7-17(13-21(18)31-2)27-9-11-28(12-10-27)23(30)15-29-20-6-4-3-5-19(20)25-26-29/h3-8,13-14H,9-12,15H2,1-2H3.
What are the key properties of 2-(benzotriazol-1-yl)-1-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]piperazin-1-yl]ethanone?
2-(benzotriazol-1-yl)-1-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]piperazin-1-yl]ethanone has a molecular weight of 432.48 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-1-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 118728956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).