3-(2-methyl-1,3-benzoxazol-5-yl)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one

C22H25N3O2 — CID 110390612

IUPAC3-(2-methyl-1,3-benzoxazol-5-yl)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
SMILESCc1cccc(N2CCN(C(=O)CCc3ccc4oc(C)nc4c3)CC2)c1
InChIInChI=1S/C22H25N3O2/c1-16-4-3-5-19(14-16)24-10-12-25(13-11-24)22(26)9-7-18-6-8-21-20(15-18)23-17(2)27-21/h3-6,8,14-15H,7,9-13H2,1-2H3
InChIKeyLZBSVINKPXSSMA-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.73
Rot. Bonds4

About 3-(2-methyl-1,3-benzoxazol-5-yl)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one

3-(2-methyl-1,3-benzoxazol-5-yl)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one (PubChem CID 110390612) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 3-(2-methyl-1,3-benzoxazol-5-yl)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-methyl-1,3-benzoxazol-5-yl)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
PubChem CID110390612
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name3-(2-methyl-1,3-benzoxazol-5-yl)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
SMILESCc1cccc(N2CCN(C(=O)CCc3ccc4oc(C)nc4c3)CC2)c1
InChIInChI=1S/C22H25N3O2/c1-16-4-3-5-19(14-16)24-10-12-25(13-11-24)22(26)9-7-18-6-8-21-20(15-18)23-17(2)27-21/h3-6,8,14-15H,7,9-13H2,1-2H3
InChIKeyLZBSVINKPXSSMA-UHFFFAOYSA-N
XLogP3.73
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methyl-1,3-benzoxazol-5-yl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 110390559
3-(3-methylphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 127121714
4-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]benzonitrile
CID 41388591
2-(2-methyl-1,3-benzoxazol-5-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 110773791
3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 51263196
2-(1,3-benzoxazol-6-yl)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 110771798
4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobutanoate
CID 6950012
1-[4-(3-methylphenyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 27040811
1-[4-(3-methylphenyl)piperazin-1-yl]-3-(5-phenylfuran-2-yl)propan-1-one
CID 27041646
1-[4-(3-methylphenyl)piperazin-1-yl]-3-(1-methylpyrrol-2-yl)propan-1-one
CID 110700701
5-hydroxy-1-[4-(3-methylphenyl)piperazin-1-yl]pentan-1-one
CID 79199880
3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 36755784

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1,3-benzoxazol-5-yl)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(2-methyl-1,3-benzoxazol-5-yl)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one (CID 110390612) is 3-(2-methyl-1,3-benzoxazol-5-yl)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-methyl-1,3-benzoxazol-5-yl)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-methyl-1,3-benzoxazol-5-yl)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one is Cc1cccc(N2CCN(C(=O)CCc3ccc4oc(C)nc4c3)CC2)c1.
What is the InChIKey of 3-(2-methyl-1,3-benzoxazol-5-yl)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is LZBSVINKPXSSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-16-4-3-5-19(14-16)24-10-12-25(13-11-24)22(26)9-7-18-6-8-21-20(15-18)23-17(2)27-21/h3-6,8,14-15H,7,9-13H2,1-2H3.
What are the key properties of 3-(2-methyl-1,3-benzoxazol-5-yl)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one?
3-(2-methyl-1,3-benzoxazol-5-yl)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 363.46 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1,3-benzoxazol-5-yl)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 110390612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).