6-[4-(2-methylpropyl)piperazin-1-yl]-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide

C26H34N4O3 — CID 155558155

IUPAC6-[4-(2-methylpropyl)piperazin-1-yl]-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
SMILESCC(C)CN1CCN(c2ccc3c(c2)oc(=O)n3C(=O)NCCCCc2ccccc2)CC1
InChIInChI=1S/C26H34N4O3/c1-20(2)19-28-14-16-29(17-15-28)22-11-12-23-24(18-22)33-26(32)30(23)25(31)27-13-7-6-10-21-8-4-3-5-9-21/h3-5,8-9,11-12,18,20H,6-7,10,13-17,19H2,1-2H3,(H,27,31)
InChIKeyUTCXCESWTODWFH-UHFFFAOYSA-N
MW450.58 g/mol
LogP3.95
Rot. Bonds8

About 6-[4-(2-methylpropyl)piperazin-1-yl]-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide

6-[4-(2-methylpropyl)piperazin-1-yl]-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide (PubChem CID 155558155) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is 6-[4-(2-methylpropyl)piperazin-1-yl]-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name6-[4-(2-methylpropyl)piperazin-1-yl]-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
PubChem CID155558155
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC Name6-[4-(2-methylpropyl)piperazin-1-yl]-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
SMILESCC(C)CN1CCN(c2ccc3c(c2)oc(=O)n3C(=O)NCCCCc2ccccc2)CC1
InChIInChI=1S/C26H34N4O3/c1-20(2)19-28-14-16-29(17-15-28)22-11-12-23-24(18-22)33-26(32)30(23)25(31)27-13-7-6-10-21-8-4-3-5-9-21/h3-5,8-9,11-12,18,20H,6-7,10,13-17,19H2,1-2H3,(H,27,31)
InChIKeyUTCXCESWTODWFH-UHFFFAOYSA-N
XLogP3.95
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.95
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-(2-methylpropyl)piperazin-1-yl]-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide?
The IUPAC name of 6-[4-(2-methylpropyl)piperazin-1-yl]-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide (CID 155558155) is 6-[4-(2-methylpropyl)piperazin-1-yl]-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide.
What is the SMILES notation for 6-[4-(2-methylpropyl)piperazin-1-yl]-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide?
The canonical SMILES for 6-[4-(2-methylpropyl)piperazin-1-yl]-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide is CC(C)CN1CCN(c2ccc3c(c2)oc(=O)n3C(=O)NCCCCc2ccccc2)CC1.
What is the InChIKey of 6-[4-(2-methylpropyl)piperazin-1-yl]-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide?
The InChIKey is UTCXCESWTODWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-20(2)19-28-14-16-29(17-15-28)22-11-12-23-24(18-22)33-26(32)30(23)25(31)27-13-7-6-10-21-8-4-3-5-9-21/h3-5,8-9,11-12,18,20H,6-7,10,13-17,19H2,1-2H3,(H,27,31).
What are the key properties of 6-[4-(2-methylpropyl)piperazin-1-yl]-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide?
6-[4-(2-methylpropyl)piperazin-1-yl]-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide has a molecular weight of 450.58 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-methylpropyl)piperazin-1-yl]-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide is sourced from PubChem (CID 155558155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).