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

C19H17ClN4O4 — CID 25258025

IUPAC2-[4-(4-chlorophenyl)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(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H17ClN4O4/c20-12-1-4-14(5-2-12)23-7-9-24(10-8-23)18(26)17(25)21-13-3-6-15-16(11-13)28-19(27)22-15/h1-6,11H,7-10H2,(H,21,25)(H,22,27)
InChIKeyRKQPOJCTQMJIGR-UHFFFAOYSA-N
MW400.82 g/mol
LogP2.06
Rot. Bonds2

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

2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide (PubChem CID 25258025) has the molecular formula C19H17ClN4O4 and a molecular weight of 400.82 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
PubChem CID25258025
Molecular FormulaC19H17ClN4O4
Molecular Weight400.82 g/mol
Exact Mass400.09
IUPAC Name2-[4-(4-chlorophenyl)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(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H17ClN4O4/c20-12-1-4-14(5-2-12)23-7-9-24(10-8-23)18(26)17(25)21-13-3-6-15-16(11-13)28-19(27)22-15/h1-6,11H,7-10H2,(H,21,25)(H,22,27)
InChIKeyRKQPOJCTQMJIGR-UHFFFAOYSA-N
XLogP2.06
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
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)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide?
The IUPAC name of 2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide (CID 25258025) is 2-[4-(4-chlorophenyl)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)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide?
The canonical SMILES for 2-[4-(4-chlorophenyl)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(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide?
The InChIKey is RKQPOJCTQMJIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O4/c20-12-1-4-14(5-2-12)23-7-9-24(10-8-23)18(26)17(25)21-13-3-6-15-16(11-13)28-19(27)22-15/h1-6,11H,7-10H2,(H,21,25)(H,22,27).
What are the key properties of 2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide?
2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide has a molecular weight of 400.82 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide is sourced from PubChem (CID 25258025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).