5-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3H-1,3-oxazol-2-one

C17H20N4O4 — CID 146481704

IUPAC5-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3H-1,3-oxazol-2-one
SMILESCc1c([C@@H]2CN(Cc3c[nH]c(=O)o3)C[C@H](N)N2)ccc2c1COC2=O
InChIInChI=1S/C17H20N4O4/c1-9-11(2-3-12-13(9)8-24-16(12)22)14-6-21(7-15(18)20-14)5-10-4-19-17(23)25-10/h2-4,14-15,20H,5-8,18H2,1H3,(H,19,23)/t14-,15+/m0/s1
InChIKeyRRYZEZJGKJBWOU-LSDHHAIUSA-N
MW344.37 g/mol
LogP0.38
Rot. Bonds3

About 5-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3H-1,3-oxazol-2-one

5-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3H-1,3-oxazol-2-one (PubChem CID 146481704) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is 5-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3H-1,3-oxazol-2-one.

Molecular Properties

Compound Name5-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3H-1,3-oxazol-2-one
PubChem CID146481704
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name5-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3H-1,3-oxazol-2-one
SMILESCc1c([C@@H]2CN(Cc3c[nH]c(=O)o3)C[C@H](N)N2)ccc2c1COC2=O
InChIInChI=1S/C17H20N4O4/c1-9-11(2-3-12-13(9)8-24-16(12)22)14-6-21(7-15(18)20-14)5-10-4-19-17(23)25-10/h2-4,14-15,20H,5-8,18H2,1H3,(H,19,23)/t14-,15+/m0/s1
InChIKeyRRYZEZJGKJBWOU-LSDHHAIUSA-N
XLogP0.38
TPSA113.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3H-1,3-oxazol-2-one with MolForge

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Launch Full Analysis

Related Compounds

5-[(2R,6R)-6-amino-4-[(6-bromo-3-pyridinyl)methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one
CID 170287292
5-[(2R,6R)-6-amino-4-[(1-trityl-1,2,4-triazol-3-yl)methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one
CID 146481712
2-[4-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]-4,6-dimethylpyrimidine-5-carbonitrile
CID 146481788
6-[4-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]-2,4-dimethylpyridine-3-carbonitrile
CID 146481691
4-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1-(2-methyl-4-pyridinyl)pyrrolidin-2-one
CID 149467899
5-[(2R,6S)-4-[[1-(2-methoxypyrimidin-5-yl)pyrazol-4-yl]methyl]-6-methylpiperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one
CID 137350864
5-[(2R,6R)-6-(hydroxymethyl)piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one
CID 137351197
4-methyl-5-[(2R)-oxiran-2-yl]-3H-2-benzofuran-1-one
CID 59568646
3-methyl-2-[4-[[(5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyridine-4-carbonitrile
CID 158412576
4-methyl-5-[(2R,6S)-6-methyl-4-[[1-(5-methylsulfonyl-2-pyridinyl)pyrazol-4-yl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one
CID 137351049
4-methyl-6-[5-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,3-oxazol-2-yl]pyridine-3-carbonitrile
CID 146481763
4-methyl-5-[4-[[2-(4-methylpyrazol-1-yl)pyrimidin-5-yl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one
CID 146461884

Frequently Asked Questions

What is the IUPAC name of 5-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3H-1,3-oxazol-2-one?
The IUPAC name of 5-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3H-1,3-oxazol-2-one (CID 146481704) is 5-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3H-1,3-oxazol-2-one.
What is the SMILES notation for 5-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3H-1,3-oxazol-2-one?
The canonical SMILES for 5-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3H-1,3-oxazol-2-one is Cc1c([C@@H]2CN(Cc3c[nH]c(=O)o3)C[C@H](N)N2)ccc2c1COC2=O.
What is the InChIKey of 5-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3H-1,3-oxazol-2-one?
The InChIKey is RRYZEZJGKJBWOU-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-9-11(2-3-12-13(9)8-24-16(12)22)14-6-21(7-15(18)20-14)5-10-4-19-17(23)25-10/h2-4,14-15,20H,5-8,18H2,1H3,(H,19,23)/t14-,15+/m0/s1.
What are the key properties of 5-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3H-1,3-oxazol-2-one?
5-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3H-1,3-oxazol-2-one has a molecular weight of 344.37 g/mol, XLogP of 0.38, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3H-1,3-oxazol-2-one is sourced from PubChem (CID 146481704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).