3-[(2S)-1-[4-(4-methylphenyl)-3-oxopiperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one

C21H21N3O4 — CID 96578085

IUPAC3-[(2S)-1-[4-(4-methylphenyl)-3-oxopiperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one
SMILESCc1ccc(N2CCN(C(=O)[C@H](C)n3c(=O)oc4ccccc43)CC2=O)cc1
InChIInChI=1S/C21H21N3O4/c1-14-7-9-16(10-8-14)23-12-11-22(13-19(23)25)20(26)15(2)24-17-5-3-4-6-18(17)28-21(24)27/h3-10,15H,11-13H2,1-2H3/t15-/m0/s1
InChIKeyLTXMILYTVNVQPQ-HNNXBMFYSA-N
MW379.42 g/mol
LogP2.34
Rot. Bonds3

About 3-[(2S)-1-[4-(4-methylphenyl)-3-oxopiperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one

3-[(2S)-1-[4-(4-methylphenyl)-3-oxopiperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one (PubChem CID 96578085) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 3-[(2S)-1-[4-(4-methylphenyl)-3-oxopiperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[(2S)-1-[4-(4-methylphenyl)-3-oxopiperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one
PubChem CID96578085
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name3-[(2S)-1-[4-(4-methylphenyl)-3-oxopiperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one
SMILESCc1ccc(N2CCN(C(=O)[C@H](C)n3c(=O)oc4ccccc43)CC2=O)cc1
InChIInChI=1S/C21H21N3O4/c1-14-7-9-16(10-8-14)23-12-11-22(13-19(23)25)20(26)15(2)24-17-5-3-4-6-18(17)28-21(24)27/h3-10,15H,11-13H2,1-2H3/t15-/m0/s1
InChIKeyLTXMILYTVNVQPQ-HNNXBMFYSA-N
XLogP2.34
TPSA75.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1,3-benzoxazol-2-one
CID 18886776
3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-1,3-benzoxazol-2-one
CID 42898184
3-[(2S)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1-oxopropan-2-yl]-1,3-benzoxazol-2-one
CID 95312675
4-[2-(azepan-1-yl)propanoyl]-1-(4-methylphenyl)piperazin-2-one
CID 70776563
3-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one
CID 18142226
4-[(2R)-2-hydroxy-2-naphthalen-2-ylacetyl]-1-(4-methylphenyl)piperazin-2-one
CID 70783427
3-[1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one
CID 24681030
3-[(2S)-1-oxo-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]propan-2-yl]-1,3-benzoxazol-2-one
CID 124752478
N,N-diethyl-2-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]-1,4-diazepan-1-yl]acetamide
CID 55642099
4-(3-hydroxy-2-methylbenzoyl)-1-(4-methylphenyl)piperazin-2-one
CID 70717876
4-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-1-phenylpiperazin-2-one
CID 96574547
3-[1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one
CID 134036548

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[4-(4-methylphenyl)-3-oxopiperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[(2S)-1-[4-(4-methylphenyl)-3-oxopiperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one (CID 96578085) is 3-[(2S)-1-[4-(4-methylphenyl)-3-oxopiperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[(2S)-1-[4-(4-methylphenyl)-3-oxopiperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[(2S)-1-[4-(4-methylphenyl)-3-oxopiperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one is Cc1ccc(N2CCN(C(=O)[C@H](C)n3c(=O)oc4ccccc43)CC2=O)cc1.
What is the InChIKey of 3-[(2S)-1-[4-(4-methylphenyl)-3-oxopiperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one?
The InChIKey is LTXMILYTVNVQPQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-14-7-9-16(10-8-14)23-12-11-22(13-19(23)25)20(26)15(2)24-17-5-3-4-6-18(17)28-21(24)27/h3-10,15H,11-13H2,1-2H3/t15-/m0/s1.
What are the key properties of 3-[(2S)-1-[4-(4-methylphenyl)-3-oxopiperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one?
3-[(2S)-1-[4-(4-methylphenyl)-3-oxopiperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one has a molecular weight of 379.42 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-[4-(4-methylphenyl)-3-oxopiperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 96578085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).