[4-(5-amino-1,3-benzoxazol-2-yl)piperazin-1-yl]-(3-methoxyphenyl)methanone

C19H20N4O3 — CID 155513893

IUPAC[4-(5-amino-1,3-benzoxazol-2-yl)piperazin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCN(c3nc4cc(N)ccc4o3)CC2)c1
InChIInChI=1S/C19H20N4O3/c1-25-15-4-2-3-13(11-15)18(24)22-7-9-23(10-8-22)19-21-16-12-14(20)5-6-17(16)26-19/h2-6,11-12H,7-10,20H2,1H3
InChIKeyUEODAJCUTWAUHT-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.38
Rot. Bonds3

About [4-(5-amino-1,3-benzoxazol-2-yl)piperazin-1-yl]-(3-methoxyphenyl)methanone

[4-(5-amino-1,3-benzoxazol-2-yl)piperazin-1-yl]-(3-methoxyphenyl)methanone (PubChem CID 155513893) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is [4-(5-amino-1,3-benzoxazol-2-yl)piperazin-1-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(5-amino-1,3-benzoxazol-2-yl)piperazin-1-yl]-(3-methoxyphenyl)methanone
PubChem CID155513893
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name[4-(5-amino-1,3-benzoxazol-2-yl)piperazin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCN(c3nc4cc(N)ccc4o3)CC2)c1
InChIInChI=1S/C19H20N4O3/c1-25-15-4-2-3-13(11-15)18(24)22-7-9-23(10-8-22)19-21-16-12-14(20)5-6-17(16)26-19/h2-6,11-12H,7-10,20H2,1H3
InChIKeyUEODAJCUTWAUHT-UHFFFAOYSA-N
XLogP2.38
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(5-amino-1,3-benzoxazol-2-yl)piperazin-1-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [4-(5-amino-1,3-benzoxazol-2-yl)piperazin-1-yl]-(3-methoxyphenyl)methanone (CID 155513893) is [4-(5-amino-1,3-benzoxazol-2-yl)piperazin-1-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [4-(5-amino-1,3-benzoxazol-2-yl)piperazin-1-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [4-(5-amino-1,3-benzoxazol-2-yl)piperazin-1-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2CCN(c3nc4cc(N)ccc4o3)CC2)c1.
What is the InChIKey of [4-(5-amino-1,3-benzoxazol-2-yl)piperazin-1-yl]-(3-methoxyphenyl)methanone?
The InChIKey is UEODAJCUTWAUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-25-15-4-2-3-13(11-15)18(24)22-7-9-23(10-8-22)19-21-16-12-14(20)5-6-17(16)26-19/h2-6,11-12H,7-10,20H2,1H3.
What are the key properties of [4-(5-amino-1,3-benzoxazol-2-yl)piperazin-1-yl]-(3-methoxyphenyl)methanone?
[4-(5-amino-1,3-benzoxazol-2-yl)piperazin-1-yl]-(3-methoxyphenyl)methanone has a molecular weight of 352.39 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-amino-1,3-benzoxazol-2-yl)piperazin-1-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 155513893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).