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

C19H20N4O3 — CID 155535929

IUPAC[4-(5-amino-1,3-benzoxazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(c3nc4cc(N)ccc4o3)CC2)cc1
InChIInChI=1S/C19H20N4O3/c1-25-15-5-2-13(3-6-15)18(24)22-8-10-23(11-9-22)19-21-16-12-14(20)4-7-17(16)26-19/h2-7,12H,8-11,20H2,1H3
InChIKeyHPOPEDIRONALSG-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.38
Rot. Bonds3

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

[4-(5-amino-1,3-benzoxazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone (PubChem CID 155535929) 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]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(5-amino-1,3-benzoxazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
PubChem CID155535929
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name[4-(5-amino-1,3-benzoxazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(c3nc4cc(N)ccc4o3)CC2)cc1
InChIInChI=1S/C19H20N4O3/c1-25-15-5-2-13(3-6-15)18(24)22-8-10-23(11-9-22)19-21-16-12-14(20)4-7-17(16)26-19/h2-7,12H,8-11,20H2,1H3
InChIKeyHPOPEDIRONALSG-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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Related Compounds

2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-5-amine
CID 155516154
2-(azocan-1-yl)-1,3-benzoxazol-5-amine
CID 79884635
[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 110419180
[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone
CID 131899516
2-(4,4-dimethylpiperidin-1-yl)-1,3-benzoxazol-5-amine
CID 79890886
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
1-(2-pyrrolidin-1-yl-1,3-benzoxazol-5-yl)ethanone
CID 83894123
1,3-benzoxazol-5-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 110388164
(4-methoxyphenyl)-[4-(6-piperidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 7292395
[4-(7H-cyclohepta[d][1,3]oxazol-2-yl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 143408608
[2-(3,5-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 162432686
[4-(4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 3150576

Frequently Asked Questions

What is the IUPAC name of [4-(5-amino-1,3-benzoxazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [4-(5-amino-1,3-benzoxazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone (CID 155535929) is [4-(5-amino-1,3-benzoxazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [4-(5-amino-1,3-benzoxazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [4-(5-amino-1,3-benzoxazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCN(c3nc4cc(N)ccc4o3)CC2)cc1.
What is the InChIKey of [4-(5-amino-1,3-benzoxazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone?
The InChIKey is HPOPEDIRONALSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-25-15-5-2-13(3-6-15)18(24)22-8-10-23(11-9-22)19-21-16-12-14(20)4-7-17(16)26-19/h2-7,12H,8-11,20H2,1H3.
What are the key properties of [4-(5-amino-1,3-benzoxazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone?
[4-(5-amino-1,3-benzoxazol-2-yl)piperazin-1-yl]-(4-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]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 155535929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).