6-(4-methylpiperazin-1-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide

C23H28N4O3 — CID 155539867

IUPAC6-(4-methylpiperazin-1-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
SMILESCN1CCN(c2ccc3c(c2)oc(=O)n3C(=O)NCCCCc2ccccc2)CC1
InChIInChI=1S/C23H28N4O3/c1-25-13-15-26(16-14-25)19-10-11-20-21(17-19)30-23(29)27(20)22(28)24-12-6-5-9-18-7-3-2-4-8-18/h2-4,7-8,10-11,17H,5-6,9,12-16H2,1H3,(H,24,28)
InChIKeyCEQATFCHHAGXRX-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.93
Rot. Bonds6

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

6-(4-methylpiperazin-1-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide (PubChem CID 155539867) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 6-(4-methylpiperazin-1-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name6-(4-methylpiperazin-1-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
PubChem CID155539867
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name6-(4-methylpiperazin-1-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
SMILESCN1CCN(c2ccc3c(c2)oc(=O)n3C(=O)NCCCCc2ccccc2)CC1
InChIInChI=1S/C23H28N4O3/c1-25-13-15-26(16-14-25)19-10-11-20-21(17-19)30-23(29)27(20)22(28)24-12-6-5-9-18-7-3-2-4-8-18/h2-4,7-8,10-11,17H,5-6,9,12-16H2,1H3,(H,24,28)
InChIKeyCEQATFCHHAGXRX-UHFFFAOYSA-N
XLogP2.93
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylpiperazin-1-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide?
The IUPAC name of 6-(4-methylpiperazin-1-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide (CID 155539867) is 6-(4-methylpiperazin-1-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide.
What is the SMILES notation for 6-(4-methylpiperazin-1-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide?
The canonical SMILES for 6-(4-methylpiperazin-1-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide is CN1CCN(c2ccc3c(c2)oc(=O)n3C(=O)NCCCCc2ccccc2)CC1.
What is the InChIKey of 6-(4-methylpiperazin-1-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide?
The InChIKey is CEQATFCHHAGXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-25-13-15-26(16-14-25)19-10-11-20-21(17-19)30-23(29)27(20)22(28)24-12-6-5-9-18-7-3-2-4-8-18/h2-4,7-8,10-11,17H,5-6,9,12-16H2,1H3,(H,24,28).
What are the key properties of 6-(4-methylpiperazin-1-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide?
6-(4-methylpiperazin-1-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide has a molecular weight of 408.50 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylpiperazin-1-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide is sourced from PubChem (CID 155539867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).