4-imidazol-1-yl-N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]benzamide

C26H30N6O3 — CID 11569099

IUPAC4-imidazol-1-yl-N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]benzamide
SMILESCOc1ccc2onc(N3CCN(CCCCNC(=O)c4ccc(-n5ccnc5)cc4)CC3)c2c1
InChIInChI=1S/C26H30N6O3/c1-34-22-8-9-24-23(18-22)25(29-35-24)31-16-14-30(15-17-31)12-3-2-10-28-26(33)20-4-6-21(7-5-20)32-13-11-27-19-32/h4-9,11,13,18-19H,2-3,10,12,14-17H2,1H3,(H,28,33)
InChIKeyVAEZCFWPDODBFF-UHFFFAOYSA-N
MW474.57 g/mol
LogP3.35
Rot. Bonds9

About 4-imidazol-1-yl-N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]benzamide

4-imidazol-1-yl-N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]benzamide (PubChem CID 11569099) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is 4-imidazol-1-yl-N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]benzamide.

Molecular Properties

Compound Name4-imidazol-1-yl-N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]benzamide
PubChem CID11569099
Molecular FormulaC26H30N6O3
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC Name4-imidazol-1-yl-N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]benzamide
SMILESCOc1ccc2onc(N3CCN(CCCCNC(=O)c4ccc(-n5ccnc5)cc4)CC3)c2c1
InChIInChI=1S/C26H30N6O3/c1-34-22-8-9-24-23(18-22)25(29-35-24)31-16-14-30(15-17-31)12-3-2-10-28-26(33)20-4-6-21(7-5-20)32-13-11-27-19-32/h4-9,11,13,18-19H,2-3,10,12,14-17H2,1H3,(H,28,33)
InChIKeyVAEZCFWPDODBFF-UHFFFAOYSA-N
XLogP3.35
TPSA88.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 4-imidazol-1-yl-N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]benzamide?
The IUPAC name of 4-imidazol-1-yl-N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]benzamide (CID 11569099) is 4-imidazol-1-yl-N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]benzamide.
What is the SMILES notation for 4-imidazol-1-yl-N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]benzamide?
The canonical SMILES for 4-imidazol-1-yl-N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]benzamide is COc1ccc2onc(N3CCN(CCCCNC(=O)c4ccc(-n5ccnc5)cc4)CC3)c2c1.
What is the InChIKey of 4-imidazol-1-yl-N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]benzamide?
The InChIKey is VAEZCFWPDODBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3/c1-34-22-8-9-24-23(18-22)25(29-35-24)31-16-14-30(15-17-31)12-3-2-10-28-26(33)20-4-6-21(7-5-20)32-13-11-27-19-32/h4-9,11,13,18-19H,2-3,10,12,14-17H2,1H3,(H,28,33).
What are the key properties of 4-imidazol-1-yl-N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]benzamide?
4-imidazol-1-yl-N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]benzamide has a molecular weight of 474.57 g/mol, XLogP of 3.35, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imidazol-1-yl-N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]benzamide is sourced from PubChem (CID 11569099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).