4-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperazin-2-one

C19H16ClN3O3 — CID 24817151

IUPAC4-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperazin-2-one
SMILESO=C1CN(C(=O)c2ccc3nc(Cc4cccc(Cl)c4)oc3c2)CCN1
InChIInChI=1S/C19H16ClN3O3/c20-14-3-1-2-12(8-14)9-18-22-15-5-4-13(10-16(15)26-18)19(25)23-7-6-21-17(24)11-23/h1-5,8,10H,6-7,9,11H2,(H,21,24)
InChIKeyLSDJQNGUWACWEG-UHFFFAOYSA-N
MW369.81 g/mol
LogP2.64
Rot. Bonds3

About 4-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperazin-2-one

4-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperazin-2-one (PubChem CID 24817151) has the molecular formula C19H16ClN3O3 and a molecular weight of 369.81 g/mol. Its IUPAC name is 4-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperazin-2-one.

Molecular Properties

Compound Name4-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperazin-2-one
PubChem CID24817151
Molecular FormulaC19H16ClN3O3
Molecular Weight369.81 g/mol
Exact Mass369.09
IUPAC Name4-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperazin-2-one
SMILESO=C1CN(C(=O)c2ccc3nc(Cc4cccc(Cl)c4)oc3c2)CCN1
InChIInChI=1S/C19H16ClN3O3/c20-14-3-1-2-12(8-14)9-18-22-15-5-4-13(10-16(15)26-18)19(25)23-7-6-21-17(24)11-23/h1-5,8,10H,6-7,9,11H2,(H,21,24)
InChIKeyLSDJQNGUWACWEG-UHFFFAOYSA-N
XLogP2.64
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.81
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperazin-2-one?
The IUPAC name of 4-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperazin-2-one (CID 24817151) is 4-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperazin-2-one.
What is the SMILES notation for 4-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperazin-2-one?
The canonical SMILES for 4-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperazin-2-one is O=C1CN(C(=O)c2ccc3nc(Cc4cccc(Cl)c4)oc3c2)CCN1.
What is the InChIKey of 4-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperazin-2-one?
The InChIKey is LSDJQNGUWACWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O3/c20-14-3-1-2-12(8-14)9-18-22-15-5-4-13(10-16(15)26-18)19(25)23-7-6-21-17(24)11-23/h1-5,8,10H,6-7,9,11H2,(H,21,24).
What are the key properties of 4-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperazin-2-one?
4-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperazin-2-one has a molecular weight of 369.81 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperazin-2-one is sourced from PubChem (CID 24817151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).