2-[(3R)-4-(4-chloro-3-methylphenyl)-3-ethynylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide

C22H19ClN4O4 — CID 143766772

IUPAC2-[(3R)-4-(4-chloro-3-methylphenyl)-3-ethynylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
SMILESC#C[C@@H]1CN(C(=O)C(=O)Nc2ccc3[nH]c(=O)oc3c2)CCN1c1ccc(Cl)c(C)c1
InChIInChI=1S/C22H19ClN4O4/c1-3-15-12-26(8-9-27(15)16-5-6-17(23)13(2)10-16)21(29)20(28)24-14-4-7-18-19(11-14)31-22(30)25-18/h1,4-7,10-11,15H,8-9,12H2,2H3,(H,24,28)(H,25,30)/t15-/m1/s1
InChIKeyAHZPZJWWHYIKJU-OAHLLOKOSA-N
MW438.87 g/mol
LogP2.37
Rot. Bonds2

About 2-[(3R)-4-(4-chloro-3-methylphenyl)-3-ethynylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide

2-[(3R)-4-(4-chloro-3-methylphenyl)-3-ethynylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide (PubChem CID 143766772) has the molecular formula C22H19ClN4O4 and a molecular weight of 438.87 g/mol. Its IUPAC name is 2-[(3R)-4-(4-chloro-3-methylphenyl)-3-ethynylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide.

Molecular Properties

Compound Name2-[(3R)-4-(4-chloro-3-methylphenyl)-3-ethynylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
PubChem CID143766772
Molecular FormulaC22H19ClN4O4
Molecular Weight438.87 g/mol
Exact Mass438.11
IUPAC Name2-[(3R)-4-(4-chloro-3-methylphenyl)-3-ethynylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
SMILESC#C[C@@H]1CN(C(=O)C(=O)Nc2ccc3[nH]c(=O)oc3c2)CCN1c1ccc(Cl)c(C)c1
InChIInChI=1S/C22H19ClN4O4/c1-3-15-12-26(8-9-27(15)16-5-6-17(23)13(2)10-16)21(29)20(28)24-14-4-7-18-19(11-14)31-22(30)25-18/h1,4-7,10-11,15H,8-9,12H2,2H3,(H,24,28)(H,25,30)/t15-/m1/s1
InChIKeyAHZPZJWWHYIKJU-OAHLLOKOSA-N
XLogP2.37
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.87
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3R)-4-[4-chloro-3-(methoxymethyl)phenyl]-3-methylpiperazin-1-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
CID 25196005
2-[4-(4-fluoro-3-hydroxyphenyl)-2-methylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
CID 143532041
2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)propanamide
CID 115175381
2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxo-N-(6-oxo-5H-naphthalen-2-yl)acetamide
CID 58467449
N-(3-chloro-4-methylphenyl)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoacetamide
CID 111567113
2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
CID 10111406
(2R)-1-(4-chloro-3-methylphenyl)-2-ethynylpiperazine
CID 143766729
2-[(2R)-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
CID 25196007
tert-butyl 4-[(2-oxo-3H-1,3-benzoxazol-6-yl)carbamoyl]piperidine-1-carboxylate
CID 110608133
2-[(3R)-4-(4-chloro-3-methylphenyl)-3-methylpiperazin-1-yl]-2-oxoacetic acid;1-[(3R)-4-(4-chloro-3-methylphenyl)-3-methylpiperazin-1-yl]propane-1,2-dione
CID 158431444
1-(3,4-dimethoxyphenyl)-5-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrrolidine-3-carboxamide
CID 110608206
2-[4-hydroxy-1-(4-propan-2-ylphenyl)piperidin-4-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
CID 24809573

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-(4-chloro-3-methylphenyl)-3-ethynylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide?
The IUPAC name of 2-[(3R)-4-(4-chloro-3-methylphenyl)-3-ethynylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide (CID 143766772) is 2-[(3R)-4-(4-chloro-3-methylphenyl)-3-ethynylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide.
What is the SMILES notation for 2-[(3R)-4-(4-chloro-3-methylphenyl)-3-ethynylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide?
The canonical SMILES for 2-[(3R)-4-(4-chloro-3-methylphenyl)-3-ethynylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide is C#C[C@@H]1CN(C(=O)C(=O)Nc2ccc3[nH]c(=O)oc3c2)CCN1c1ccc(Cl)c(C)c1.
What is the InChIKey of 2-[(3R)-4-(4-chloro-3-methylphenyl)-3-ethynylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide?
The InChIKey is AHZPZJWWHYIKJU-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H19ClN4O4/c1-3-15-12-26(8-9-27(15)16-5-6-17(23)13(2)10-16)21(29)20(28)24-14-4-7-18-19(11-14)31-22(30)25-18/h1,4-7,10-11,15H,8-9,12H2,2H3,(H,24,28)(H,25,30)/t15-/m1/s1.
What are the key properties of 2-[(3R)-4-(4-chloro-3-methylphenyl)-3-ethynylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide?
2-[(3R)-4-(4-chloro-3-methylphenyl)-3-ethynylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide has a molecular weight of 438.87 g/mol, XLogP of 2.37, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-4-(4-chloro-3-methylphenyl)-3-ethynylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide is sourced from PubChem (CID 143766772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).