1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[(2-methyl-1,3-benzoxazol-4-yl)oxy]propan-1-one

C23H25N3O4 — CID 45487281

IUPAC1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[(2-methyl-1,3-benzoxazol-4-yl)oxy]propan-1-one
SMILESCc1nc2c(OC(C)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)cccc2o1
InChIInChI=1S/C23H25N3O4/c1-15-14-25(23(28)18-8-5-4-6-9-18)12-13-26(15)22(27)16(2)29-19-10-7-11-20-21(19)24-17(3)30-20/h4-11,15-16H,12-14H2,1-3H3/t15-,16?/m1/s1
InChIKeyTZXNONTVDOLQHU-AAFJCEBUSA-N
MW407.47 g/mol
LogP3.28
Rot. Bonds4

About 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[(2-methyl-1,3-benzoxazol-4-yl)oxy]propan-1-one

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[(2-methyl-1,3-benzoxazol-4-yl)oxy]propan-1-one (PubChem CID 45487281) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[(2-methyl-1,3-benzoxazol-4-yl)oxy]propan-1-one.

Molecular Properties

Compound Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[(2-methyl-1,3-benzoxazol-4-yl)oxy]propan-1-one
PubChem CID45487281
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[(2-methyl-1,3-benzoxazol-4-yl)oxy]propan-1-one
SMILESCc1nc2c(OC(C)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)cccc2o1
InChIInChI=1S/C23H25N3O4/c1-15-14-25(23(28)18-8-5-4-6-9-18)12-13-26(15)22(27)16(2)29-19-10-7-11-20-21(19)24-17(3)30-20/h4-11,15-16H,12-14H2,1-3H3/t15-,16?/m1/s1
InChIKeyTZXNONTVDOLQHU-AAFJCEBUSA-N
XLogP3.28
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[(2-methyl-1,3-benzoxazol-4-yl)oxy]propan-1-one?
The IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[(2-methyl-1,3-benzoxazol-4-yl)oxy]propan-1-one (CID 45487281) is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[(2-methyl-1,3-benzoxazol-4-yl)oxy]propan-1-one.
What is the SMILES notation for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[(2-methyl-1,3-benzoxazol-4-yl)oxy]propan-1-one?
The canonical SMILES for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[(2-methyl-1,3-benzoxazol-4-yl)oxy]propan-1-one is Cc1nc2c(OC(C)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)cccc2o1.
What is the InChIKey of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[(2-methyl-1,3-benzoxazol-4-yl)oxy]propan-1-one?
The InChIKey is TZXNONTVDOLQHU-AAFJCEBUSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-15-14-25(23(28)18-8-5-4-6-9-18)12-13-26(15)22(27)16(2)29-19-10-7-11-20-21(19)24-17(3)30-20/h4-11,15-16H,12-14H2,1-3H3/t15-,16?/m1/s1.
What are the key properties of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[(2-methyl-1,3-benzoxazol-4-yl)oxy]propan-1-one?
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[(2-methyl-1,3-benzoxazol-4-yl)oxy]propan-1-one has a molecular weight of 407.47 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[(2-methyl-1,3-benzoxazol-4-yl)oxy]propan-1-one is sourced from PubChem (CID 45487281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).