2-oxo-N-(4-phenylbutyl)-6-piperazin-1-yl-1,3-benzoxazole-3-carboxamide;hydrochloride

C22H27ClN4O3 — CID 155522026

IUPAC2-oxo-N-(4-phenylbutyl)-6-piperazin-1-yl-1,3-benzoxazole-3-carboxamide;hydrochloride
SMILESCl.O=C(NCCCCc1ccccc1)n1c(=O)oc2cc(N3CCNCC3)ccc21
InChIInChI=1S/C22H26N4O3.ClH/c27-21(24-11-5-4-8-17-6-2-1-3-7-17)26-19-10-9-18(16-20(19)29-22(26)28)25-14-12-23-13-15-25;/h1-3,6-7,9-10,16,23H,4-5,8,11-15H2,(H,24,27);1H
InChIKeyVOWMHZJQWGXUCF-UHFFFAOYSA-N
MW430.94 g/mol
LogP3.01
Rot. Bonds6

About 2-oxo-N-(4-phenylbutyl)-6-piperazin-1-yl-1,3-benzoxazole-3-carboxamide;hydrochloride

2-oxo-N-(4-phenylbutyl)-6-piperazin-1-yl-1,3-benzoxazole-3-carboxamide;hydrochloride (PubChem CID 155522026) has the molecular formula C22H27ClN4O3 and a molecular weight of 430.94 g/mol. Its IUPAC name is 2-oxo-N-(4-phenylbutyl)-6-piperazin-1-yl-1,3-benzoxazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-oxo-N-(4-phenylbutyl)-6-piperazin-1-yl-1,3-benzoxazole-3-carboxamide;hydrochloride
PubChem CID155522026
Molecular FormulaC22H27ClN4O3
Molecular Weight430.94 g/mol
Exact Mass430.18
IUPAC Name2-oxo-N-(4-phenylbutyl)-6-piperazin-1-yl-1,3-benzoxazole-3-carboxamide;hydrochloride
SMILESCl.O=C(NCCCCc1ccccc1)n1c(=O)oc2cc(N3CCNCC3)ccc21
InChIInChI=1S/C22H26N4O3.ClH/c27-21(24-11-5-4-8-17-6-2-1-3-7-17)26-19-10-9-18(16-20(19)29-22(26)28)25-14-12-23-13-15-25;/h1-3,6-7,9-10,16,23H,4-5,8,11-15H2,(H,24,27);1H
InChIKeyVOWMHZJQWGXUCF-UHFFFAOYSA-N
XLogP3.01
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
CID 118513804
6-(1-methylpiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
CID 155546788
5-nitro-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
CID 118513794
5-(2-fluorophenyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide
CID 118518775
2-oxo-N-(4-thiophen-2-ylbutyl)-1,3-benzoxazole-3-carboxamide
CID 118513796
2-oxo-N-(6-phenylhexyl)-5-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole-3-carboxamide
CID 162613230
4-(4-fluorophenyl)-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 84526356
N-[4-(4-fluorophenyl)butyl]piperazine-1-carboxamide
CID 70476993
5-(1-methylpiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-oxazole-3-carboxamide
CID 162655749
4-(3,4-dimethoxyphenyl)-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 113110199
4-(hydroxymethyl)-N-(4-phenylbutyl)piperidine-1-carboxamide
CID 118398509
1-(5-phenylpentylcarbamoyl)piperidine-4-carboxylic acid
CID 122000468

Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-(4-phenylbutyl)-6-piperazin-1-yl-1,3-benzoxazole-3-carboxamide;hydrochloride?
The IUPAC name of 2-oxo-N-(4-phenylbutyl)-6-piperazin-1-yl-1,3-benzoxazole-3-carboxamide;hydrochloride (CID 155522026) is 2-oxo-N-(4-phenylbutyl)-6-piperazin-1-yl-1,3-benzoxazole-3-carboxamide;hydrochloride.
What is the SMILES notation for 2-oxo-N-(4-phenylbutyl)-6-piperazin-1-yl-1,3-benzoxazole-3-carboxamide;hydrochloride?
The canonical SMILES for 2-oxo-N-(4-phenylbutyl)-6-piperazin-1-yl-1,3-benzoxazole-3-carboxamide;hydrochloride is Cl.O=C(NCCCCc1ccccc1)n1c(=O)oc2cc(N3CCNCC3)ccc21.
What is the InChIKey of 2-oxo-N-(4-phenylbutyl)-6-piperazin-1-yl-1,3-benzoxazole-3-carboxamide;hydrochloride?
The InChIKey is VOWMHZJQWGXUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3.ClH/c27-21(24-11-5-4-8-17-6-2-1-3-7-17)26-19-10-9-18(16-20(19)29-22(26)28)25-14-12-23-13-15-25;/h1-3,6-7,9-10,16,23H,4-5,8,11-15H2,(H,24,27);1H.
What are the key properties of 2-oxo-N-(4-phenylbutyl)-6-piperazin-1-yl-1,3-benzoxazole-3-carboxamide;hydrochloride?
2-oxo-N-(4-phenylbutyl)-6-piperazin-1-yl-1,3-benzoxazole-3-carboxamide;hydrochloride has a molecular weight of 430.94 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-(4-phenylbutyl)-6-piperazin-1-yl-1,3-benzoxazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 155522026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).