2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide

C20H19ClN4O4 — CID 155521221

IUPAC2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
SMILESO=C(Nc1ccc2[nH]c(=O)oc2c1)C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H19ClN4O4/c21-14-3-1-13(2-4-14)12-24-7-9-25(10-8-24)19(27)18(26)22-15-5-6-16-17(11-15)29-20(28)23-16/h1-6,11H,7-10,12H2,(H,22,26)(H,23,28)
InChIKeyJTJNSDDAXJHYNG-UHFFFAOYSA-N
MW414.85 g/mol
LogP2.06
Rot. Bonds3

About 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide

2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide (PubChem CID 155521221) has the molecular formula C20H19ClN4O4 and a molecular weight of 414.85 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
PubChem CID155521221
Molecular FormulaC20H19ClN4O4
Molecular Weight414.85 g/mol
Exact Mass414.11
IUPAC Name2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
SMILESO=C(Nc1ccc2[nH]c(=O)oc2c1)C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H19ClN4O4/c21-14-3-1-13(2-4-14)12-24-7-9-25(10-8-24)19(27)18(26)22-15-5-6-16-17(11-15)29-20(28)23-16/h1-6,11H,7-10,12H2,(H,22,26)(H,23,28)
InChIKeyJTJNSDDAXJHYNG-UHFFFAOYSA-N
XLogP2.06
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide?
The IUPAC name of 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide (CID 155521221) is 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide?
The canonical SMILES for 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide is O=C(Nc1ccc2[nH]c(=O)oc2c1)C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide?
The InChIKey is JTJNSDDAXJHYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O4/c21-14-3-1-13(2-4-14)12-24-7-9-25(10-8-24)19(27)18(26)22-15-5-6-16-17(11-15)29-20(28)23-16/h1-6,11H,7-10,12H2,(H,22,26)(H,23,28).
What are the key properties of 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide?
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide has a molecular weight of 414.85 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide is sourced from PubChem (CID 155521221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).