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

C25H32N4O3 — CID 155537773

IUPAC2-oxo-N-(4-phenylbutyl)-6-(4-propan-2-ylpiperazin-1-yl)-1,3-benzoxazole-3-carboxamide
SMILESCC(C)N1CCN(c2ccc3c(c2)oc(=O)n3C(=O)NCCCCc2ccccc2)CC1
InChIInChI=1S/C25H32N4O3/c1-19(2)27-14-16-28(17-15-27)21-11-12-22-23(18-21)32-25(31)29(22)24(30)26-13-7-6-10-20-8-4-3-5-9-20/h3-5,8-9,11-12,18-19H,6-7,10,13-17H2,1-2H3,(H,26,30)
InChIKeyNRWBQSASRXHZRF-UHFFFAOYSA-N
MW436.56 g/mol
LogP3.71
Rot. Bonds7

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

2-oxo-N-(4-phenylbutyl)-6-(4-propan-2-ylpiperazin-1-yl)-1,3-benzoxazole-3-carboxamide (PubChem CID 155537773) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is 2-oxo-N-(4-phenylbutyl)-6-(4-propan-2-ylpiperazin-1-yl)-1,3-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name2-oxo-N-(4-phenylbutyl)-6-(4-propan-2-ylpiperazin-1-yl)-1,3-benzoxazole-3-carboxamide
PubChem CID155537773
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name2-oxo-N-(4-phenylbutyl)-6-(4-propan-2-ylpiperazin-1-yl)-1,3-benzoxazole-3-carboxamide
SMILESCC(C)N1CCN(c2ccc3c(c2)oc(=O)n3C(=O)NCCCCc2ccccc2)CC1
InChIInChI=1S/C25H32N4O3/c1-19(2)27-14-16-28(17-15-27)21-11-12-22-23(18-21)32-25(31)29(22)24(30)26-13-7-6-10-20-8-4-3-5-9-20/h3-5,8-9,11-12,18-19H,6-7,10,13-17H2,1-2H3,(H,26,30)
InChIKeyNRWBQSASRXHZRF-UHFFFAOYSA-N
XLogP3.71
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.71
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 2-oxo-N-(4-phenylbutyl)-6-(4-propan-2-ylpiperazin-1-yl)-1,3-benzoxazole-3-carboxamide?
The IUPAC name of 2-oxo-N-(4-phenylbutyl)-6-(4-propan-2-ylpiperazin-1-yl)-1,3-benzoxazole-3-carboxamide (CID 155537773) is 2-oxo-N-(4-phenylbutyl)-6-(4-propan-2-ylpiperazin-1-yl)-1,3-benzoxazole-3-carboxamide.
What is the SMILES notation for 2-oxo-N-(4-phenylbutyl)-6-(4-propan-2-ylpiperazin-1-yl)-1,3-benzoxazole-3-carboxamide?
The canonical SMILES for 2-oxo-N-(4-phenylbutyl)-6-(4-propan-2-ylpiperazin-1-yl)-1,3-benzoxazole-3-carboxamide is CC(C)N1CCN(c2ccc3c(c2)oc(=O)n3C(=O)NCCCCc2ccccc2)CC1.
What is the InChIKey of 2-oxo-N-(4-phenylbutyl)-6-(4-propan-2-ylpiperazin-1-yl)-1,3-benzoxazole-3-carboxamide?
The InChIKey is NRWBQSASRXHZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-19(2)27-14-16-28(17-15-27)21-11-12-22-23(18-21)32-25(31)29(22)24(30)26-13-7-6-10-20-8-4-3-5-9-20/h3-5,8-9,11-12,18-19H,6-7,10,13-17H2,1-2H3,(H,26,30).
What are the key properties of 2-oxo-N-(4-phenylbutyl)-6-(4-propan-2-ylpiperazin-1-yl)-1,3-benzoxazole-3-carboxamide?
2-oxo-N-(4-phenylbutyl)-6-(4-propan-2-ylpiperazin-1-yl)-1,3-benzoxazole-3-carboxamide has a molecular weight of 436.56 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-(4-phenylbutyl)-6-(4-propan-2-ylpiperazin-1-yl)-1,3-benzoxazole-3-carboxamide is sourced from PubChem (CID 155537773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).