methyl 4-[4-[2-(2-methyl-1,3-benzoxazol-6-yl)acetyl]piperazin-1-yl]-4-oxobutanoate

C19H23N3O5 — CID 110801388

IUPACmethyl 4-[4-[2-(2-methyl-1,3-benzoxazol-6-yl)acetyl]piperazin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCN(C(=O)Cc2ccc3nc(C)oc3c2)CC1
InChIInChI=1S/C19H23N3O5/c1-13-20-15-4-3-14(11-16(15)27-13)12-18(24)22-9-7-21(8-10-22)17(23)5-6-19(25)26-2/h3-4,11H,5-10,12H2,1-2H3
InChIKeyXTYFFRHXLIWYQW-UHFFFAOYSA-N
MW373.41 g/mol
LogP1.30
Rot. Bonds5

About methyl 4-[4-[2-(2-methyl-1,3-benzoxazol-6-yl)acetyl]piperazin-1-yl]-4-oxobutanoate

methyl 4-[4-[2-(2-methyl-1,3-benzoxazol-6-yl)acetyl]piperazin-1-yl]-4-oxobutanoate (PubChem CID 110801388) has the molecular formula C19H23N3O5 and a molecular weight of 373.41 g/mol. Its IUPAC name is methyl 4-[4-[2-(2-methyl-1,3-benzoxazol-6-yl)acetyl]piperazin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[4-[2-(2-methyl-1,3-benzoxazol-6-yl)acetyl]piperazin-1-yl]-4-oxobutanoate
PubChem CID110801388
Molecular FormulaC19H23N3O5
Molecular Weight373.41 g/mol
Exact Mass373.16
IUPAC Namemethyl 4-[4-[2-(2-methyl-1,3-benzoxazol-6-yl)acetyl]piperazin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCN(C(=O)Cc2ccc3nc(C)oc3c2)CC1
InChIInChI=1S/C19H23N3O5/c1-13-20-15-4-3-14(11-16(15)27-13)12-18(24)22-9-7-21(8-10-22)17(23)5-6-19(25)26-2/h3-4,11H,5-10,12H2,1-2H3
InChIKeyXTYFFRHXLIWYQW-UHFFFAOYSA-N
XLogP1.30
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[4-[2-(2-methyl-1,3-benzoxazol-6-yl)acetyl]piperazin-1-yl]-4-oxobutanoate with MolForge

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Related Compounds

3,3-dimethyl-1-[4-[2-(2-methyl-1,3-benzoxazol-6-yl)acetyl]piperazin-1-yl]butan-1-one
CID 110804061
2-(2-methyl-1,3-benzoxazol-5-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 110773791
methyl 4-[4-(2-methyl-1,3-benzoxazole-5-carbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110807269
methyl 4-[4-[2-(3H-benzimidazol-5-yl)acetyl]piperazin-1-yl]-4-oxobutanoate
CID 110801390
methyl 4-[4-[2-(3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110797666
N-cyclopentyl-4-[2-(2-methyl-1,3-benzoxazol-5-yl)acetyl]piperazine-1-carboxamide
CID 110813196
N,N-dimethyl-4-[2-(2-methyl-1,3-benzoxazol-5-yl)acetyl]piperazine-1-sulfonamide
CID 110805132
2-(2-methyl-1,3-benzoxazol-5-yl)-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone
CID 110803012
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(2-methyl-1,3-benzoxazol-5-yl)ethanone
CID 110773832
methyl 4-[4-[2-(2,5-dimethylphenyl)acetyl]piperazin-1-yl]-4-oxobutanoate
CID 110801365
methyl 3-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]propanoate
CID 115232332
1,1,1-trifluoro-3-(2-methyl-1,3-benzoxazol-6-yl)propan-2-one
CID 167601007

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-(2-methyl-1,3-benzoxazol-6-yl)acetyl]piperazin-1-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[4-[2-(2-methyl-1,3-benzoxazol-6-yl)acetyl]piperazin-1-yl]-4-oxobutanoate (CID 110801388) is methyl 4-[4-[2-(2-methyl-1,3-benzoxazol-6-yl)acetyl]piperazin-1-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[4-[2-(2-methyl-1,3-benzoxazol-6-yl)acetyl]piperazin-1-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[4-[2-(2-methyl-1,3-benzoxazol-6-yl)acetyl]piperazin-1-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCN(C(=O)Cc2ccc3nc(C)oc3c2)CC1.
What is the InChIKey of methyl 4-[4-[2-(2-methyl-1,3-benzoxazol-6-yl)acetyl]piperazin-1-yl]-4-oxobutanoate?
The InChIKey is XTYFFRHXLIWYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5/c1-13-20-15-4-3-14(11-16(15)27-13)12-18(24)22-9-7-21(8-10-22)17(23)5-6-19(25)26-2/h3-4,11H,5-10,12H2,1-2H3.
What are the key properties of methyl 4-[4-[2-(2-methyl-1,3-benzoxazol-6-yl)acetyl]piperazin-1-yl]-4-oxobutanoate?
methyl 4-[4-[2-(2-methyl-1,3-benzoxazol-6-yl)acetyl]piperazin-1-yl]-4-oxobutanoate has a molecular weight of 373.41 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-(2-methyl-1,3-benzoxazol-6-yl)acetyl]piperazin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 110801388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).